ZINC 12

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.33	6.07	-10.45	3	6	0	87	365.499	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.33	6.07	-10.66	3	6	0	87	365.499	5	↓ MOL2 SDF SMILES Flexibase

10513182

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.13	4.19	-16.11	4	9	0	133	394.384	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	3.33	-44.47	3	9	-1	139	393.376	6	↓ MOL2 SDF SMILES Flexibase

10515378

Analogs

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Popular Name: 5-[1-(4-methylsulfanylphenyl)aminoethylidene]-2-thioxo-hexahydropyrimidine-4,6-dione 5-[1-(4-methylsulfanylphenyl)ami…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.39	-3.96	-8.84	3	5	0	77	307.4	3	↓ MOL2 SDF SMILES Flexibase

19989882

Analogs

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Popular Name: 5-({[2-(diethylamino)ethyl]amino}methylene)-1-(4-methylphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione 5-({[2-(diethylamino)ethyl]amino…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.39	9.2	-52.48	3	6	1	71	361.491	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	7.11	-10.67	2	6	0	70	360.483	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	7.09	-10.71	2	6	0	70	360.483	7	↓ MOL2 SDF SMILES Flexibase

19989886

Analogs

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Popular Name: 5-({[2-(diethylamino)ethyl]amino}methylene)-1-(2-methoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione 5-({[2-(diethylamino)ethyl]amino…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.16	8.03	-54.39	3	7	1	81	377.49	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	5.88	-13.29	2	7	0	79	376.482	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	5.89	-13.38	2	7	0	79	376.482	8	↓ MOL2 SDF SMILES Flexibase

19990064

Analogs

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Popular Name: 5-({[3-(diethylamino)propyl]amino}methylene)-1-(2,5-dimethoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione 5-({[3-(diethylamino)propyl]amin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.67	8.1	-52.86	3	8	1	90	421.543	10	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.67	8.1	-53.33	3	8	1	90	421.543	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	5.98	-15.79	2	8	0	89	420.535	10	↓ MOL2 SDF SMILES Flexibase

19990074

Analogs

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Popular Name: 1-(3-chlorophenyl)-5-({[3-(diethylamino)propyl]amino}methylene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione 1-(3-chlorophenyl)-5-({[3-(dieth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.07	9.84	-48.98	3	6	1	71	395.936	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.07	9.83	-49.48	3	6	1	71	395.936	8	↓ MOL2 SDF SMILES Flexibase

19994538

Analogs

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Popular Name: (5E)-5-[(3-dimethylaminopropylamino)methylene]-1-methyl-3-phenyl-2-thioxo-hexahydropyrimidine-4,6-di (5E)-5-[(3-dimethylaminopropylam…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.52	9.7	-51.54	2	6	1	60	347.464	6	↓ MOL2 SDF SMILES Flexibase

19994550

Analogs

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Popular Name: (5E)-5-[[2-(1-piperidyl)ethylamino]methylene]-2-thioxo-1-(3,4,5-trimethoxyphenyl)hexahydropyrimidine (5E)-5-[[2-(1-piperidyl)ethylami…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.15	8.24	-58.45	3	9	1	99	449.553	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	6.02	-14.01	2	9	0	98	448.545	8	↓ MOL2 SDF SMILES Flexibase

19994601

Analogs

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Popular Name: (5E)-5-[(3-imidazol-1-ylpropylamino)methylene]-1-phenyl-2-thioxo-hexahydropyrimidine-4,6-dione (5E)-5-[(3-imidazol-1-ylpropylam…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.11	9.3	-20.57	2	7	0	85	355.423	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.11	9.81	-49.15	3	7	1	86	356.431	6	↓ MOL2 SDF SMILES Flexibase

19994640

Analogs

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Popular Name: (5E)-1-(2,5-dimethoxyphenyl)-5-[[2-(1-piperidyl)ethylamino]methylene]-2-thioxo-hexahydropyrimidine-4 (5E)-1-(2,5-dimethoxyphenyl)-5-[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.56	7.83	-57.02	3	8	1	90	419.527	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	5.61	-14.87	2	8	0	89	418.519	7	↓ MOL2 SDF SMILES Flexibase

19994644

Analogs

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Popular Name: (5E)-1-(4-fluorophenyl)-5-[(3-imidazol-1-ylpropylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-d (5E)-1-(4-fluorophenyl)-5-[(3-im…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.27	9.36	-19.55	2	7	0	85	373.413	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.27	9.88	-48.72	3	7	1	86	374.421	6	↓ MOL2 SDF SMILES Flexibase

19994688

Analogs

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Popular Name: (5E)-1-(3-chlorophenyl)-5-[(2-morpholinoethylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione (5E)-1-(3-chlorophenyl)-5-[(2-mo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.90	4.93	-12.89	2	7	0	79	394.884	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	7.2	-57.38	3	7	1	81	395.892	5	↓ MOL2 SDF SMILES Flexibase

19994724

Analogs

1305871

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Popular Name: N'-[(E)-(1-methyl-4,6-dioxo-3-phenyl-2-thioxo-hexahydropyrimidin-5-ylidene)methyl]pyridine-4-carbohy N'-[(E)-(1-methyl-4,6-dioxo-3-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.27	7.57	-21.05	2	8	0	98	381.417	4	↓ MOL2 SDF SMILES Flexibase

19994834

Analogs

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Popular Name: (5E)-1-(4-ethoxyphenyl)-5-[(2-piperazin-1-ylethylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-d (5E)-1-(4-ethoxyphenyl)-5-[(2-pi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.09	4.68	-52.86	4	8	1	96	404.516	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.09	3.32	-12.07	3	8	0	91	403.508	7	↓ MOL2 SDF SMILES Flexibase

19994875

Analogs

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Popular Name: (5E)-1-(4-isopropylphenyl)-5-[(2-piperazin-1-ylethylamino)methylene]-2-thioxo-hexahydropyrimidine-4, (5E)-1-(4-isopropylphenyl)-5-[(2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.99	6.38	-51.79	4	7	1	87	402.544	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	5.01	-11.26	3	7	0	82	401.536	6	↓ MOL2 SDF SMILES Flexibase

19994883

Analogs

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Popular Name: (5E)-5-[(2-dimethylaminoethylamino)methylene]-1-methyl-2-thioxo-hexahydropyrimidine-4,6-dione (5E)-5-[(2-dimethylaminoethylami…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.09	3.75	-52.39	3	6	1	71	257.339	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.09	1.29	-9.24	2	6	0	70	256.331	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.09	1.29	-9.18	2	6	0	70	256.331	4	↓ MOL2 SDF SMILES Flexibase

19994893

Analogs

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Popular Name: (5E)-1-cyclohexyl-5-[(2-morpholinoethylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione (5E)-1-cyclohexyl-5-[(2-morpholi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.66	4.32	-10.36	2	7	0	79	366.487	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.66	6.59	-55.92	3	7	1	81	367.495	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.66	6.59	-54.71	3	7	1	81	367.495	5	↓ MOL2 SDF SMILES Flexibase

19994923

Analogs

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Popular Name: (5E)-5-[(3-dimethylaminopropylamino)methylene]-1-methyl-2-thioxo-hexahydropyrimidine-4,6-dione (5E)-5-[(3-dimethylaminopropylam…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.82	4.54	-49.43	3	6	1	71	271.366	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.82	2.07	-10.22	2	6	0	70	270.358	5	↓ MOL2 SDF SMILES Flexibase

19994940

Analogs

5870537

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Popular Name: (5E)-1-butyl-5-[(2-dimethylaminoethylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione (5E)-1-butyl-5-[(2-dimethylamino…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.35	6.32	-51.76	3	6	1	71	299.42	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.35	3.85	-8.69	2	6	0	70	298.412	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.35	3.85	-8.63	2	6	0	70	298.412	7	↓ MOL2 SDF SMILES Flexibase

19994990

Analogs

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Popular Name: (5E)-5-[(3-imidazol-1-ylpropylamino)methylene]-2-thioxo-1-(3,4,5-trimethoxyphenyl)hexahydropyrimidin (5E)-5-[(3-imidazol-1-ylpropylam…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.16	8.43	-23.38	2	10	0	112	445.501	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.16	8.94	-52.42	3	10	1	114	446.509	9	↓ MOL2 SDF SMILES Flexibase

19995053

Analogs

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Popular Name: (5E)-1-(2-methoxyphenyl)-5-[(2-morpholinoethylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-dion (5E)-1-(2-methoxyphenyl)-5-[(2-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.25	3.85	-15.59	2	8	0	89	390.465	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.25	6.12	-58.77	3	8	1	90	391.473	6	↓ MOL2 SDF SMILES Flexibase

19995078

Analogs

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Popular Name: (5E)-1-(4-chlorophenyl)-5-[(3-imidazol-1-ylpropylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-d (5E)-1-(4-chlorophenyl)-5-[(3-im…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.79	9.82	-19.26	2	7	0	85	389.868	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	10.34	-48.33	3	7	1	86	390.876	6	↓ MOL2 SDF SMILES Flexibase

19995171

Analogs

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Popular Name: (5E)-1-allyl-5-[(2-morpholinoethylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione (5E)-1-allyl-5-[(2-morpholinoeth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.60	2.56	-10.81	2	7	0	79	324.406	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.60	4.82	-55.98	3	7	1	81	325.414	6	↓ MOL2 SDF SMILES Flexibase

19995227

Analogs

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Popular Name: 5-[(2-dimethylaminoethylamino)methylene]-1,3-bis(o-tolyl)-2-thioxo-hexahydropyrimidine-4,6-dione 5-[(2-dimethylaminoethylamino)me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	14.27	-56.63	2	6	1	60	423.562	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	11.73	-13.53	1	6	0	59	422.554	6	↓ MOL2 SDF SMILES Flexibase

19995258

Analogs

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Popular Name: (5E)-1-(4-ethoxyphenyl)-5-[(3-imidazol-1-ylpropylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-d (5E)-1-(4-ethoxyphenyl)-5-[(3-im…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.54	9.52	-20.72	2	8	0	94	399.476	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.54	10.04	-49.66	3	8	1	95	400.484	8	↓ MOL2 SDF SMILES Flexibase

19995321

Analogs

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Popular Name: 5-[(2-dimethylaminoethylamino)methylene]-1,3-dimethyl-2-thioxo-hexahydropyrimidine-4,6-dione 5-[(2-dimethylaminoethylamino)me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.02	5.62	-52.86	2	6	1	60	271.366	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.02	3.08	-8.68	1	6	0	59	270.358	4	↓ MOL2 SDF SMILES Flexibase

19995372

Analogs

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Popular Name: (5E)-5-[[(1-benzyl-4-piperidyl)amino]methylene]-1-(4-ethoxyphenyl)-2-thioxo-hexahydropyrimidine-4,6- (5E)-5-[[(1-benzyl-4-piperidyl)a…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.41	12.22	-57.24	3	7	1	81	465.599	7	↓ MOL2 SDF SMILES Flexibase

19995441

Analogs

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Popular Name: (5E)-5-[[(1-benzyl-4-piperidyl)amino]methylene]-1-(2,5-dimethoxyphenyl)-2-thioxo-hexahydropyrimidine (5E)-5-[[(1-benzyl-4-piperidyl)a…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.44	10.73	-59.74	3	8	1	90	481.598	7	↓ MOL2 SDF SMILES Flexibase

19995460

Analogs

5870537

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-butyl-5-[(2-diethylaminoethylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione (5E)-1-butyl-5-[(2-diethylaminoe…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.10	7.68	-49.75	3	6	1	71	327.474	9	↓ MOL2 SDF SMILES Flexibase

19995510

Analogs

2378020
6129694

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(2-dimethylaminoethylamino)methylene]-1-methyl-3-phenyl-2-thioxo-hexahydropyrimidine-4,6-dio (5E)-5-[(2-dimethylaminoethylami…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.25	8.91	-54.32	2	6	1	60	333.437	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.25	6.44	-11.25	1	6	0	59	332.429	5	↓ MOL2 SDF SMILES Flexibase

19995566

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-ethyl-5-[(2-morpholinoethylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione (5E)-1-ethyl-5-[(2-morpholinoeth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.87	1.96	-10.77	2	7	0	79	312.395	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.87	4.23	-55.68	3	7	1	81	313.403	5	↓ MOL2 SDF SMILES Flexibase

19995791

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-bis(2-methoxyphenyl)-5-[(2-morpholinoethylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-dion 1,3-bis(2-methoxyphenyl)-5-[(2-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.81	8.29	-20.22	1	9	0	87	496.589	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	10.64	-62.91	2	9	1	88	497.597	8	↓ MOL2 SDF SMILES Flexibase

19995860

Analogs

25561793

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-ethyl-5-[(2-piperazin-1-ylethylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione (5E)-1-ethyl-5-[(2-piperazin-1-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.42	2	-49.99	4	7	1	87	312.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.42	0.63	-9.41	3	7	0	82	311.411	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.42	0.64	-9.66	3	7	0	82	311.411	5	↓ MOL2 SDF SMILES Flexibase

19995888

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-(3-methoxyphenyl)-5-[(2-piperazin-1-ylethylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6- (5E)-1-(3-methoxyphenyl)-5-[(2-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.28	3.76	-53.71	4	8	1	96	390.489	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.28	2.41	-13.74	3	8	0	91	389.481	6	↓ MOL2 SDF SMILES Flexibase

19995892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-(4-isopropylphenyl)-5-[[2-(1-piperidyl)ethylamino]methylene]-2-thioxo-hexahydropyrimidine-4,6 (5E)-1-(4-isopropylphenyl)-5-[[2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.60	11.04	-53.57	3	6	1	71	401.556	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	8.81	-10.64	2	6	0	70	400.548	6	↓ MOL2 SDF SMILES Flexibase

19995928

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[[(1-benzyl-4-piperidyl)amino]methylene]-1-methyl-2-thioxo-hexahydropyrimidine-4,6-dione (5E)-5-[[(1-benzyl-4-piperidyl)a…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.70	8.53	-54.84	3	6	1	71	359.475	4	↓ MOL2 SDF SMILES Flexibase

19995936

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[[(1-benzyl-4-piperidyl)amino]methylene]-1-butyl-2-thioxo-hexahydropyrimidine-4,6-dione (5E)-5-[[(1-benzyl-4-piperidyl)a…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.14	11.09	-54.07	3	6	1	71	401.556	7	↓ MOL2 SDF SMILES Flexibase

19995982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-diethyl-5-[(2-morpholinoethylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione 1,3-diethyl-5-[(2-morpholinoethy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.42	4.56	-10.32	1	7	0	69	340.449	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.42	6.84	-54.54	2	7	1	70	341.457	6	↓ MOL2 SDF SMILES Flexibase

19996283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-allyl-5-[(2-piperazin-1-ylethylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione (5E)-1-allyl-5-[(2-piperazin-1-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.15	2.59	-50.23	4	7	1	87	324.43	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.15	1.23	-9.46	3	7	0	82	323.422	6	↓ MOL2 SDF SMILES Flexibase

19996292

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3-dimethylaminopropylamino)methylene]-1-(2-methoxyphenyl)-2-thioxo-hexahydropyrimidine-4,6- (5E)-5-[(3-dimethylaminopropylam…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.68	7.46	-53.5	3	7	1	81	363.463	7	↓ MOL2 SDF SMILES Flexibase

19996310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[[2-(1-piperidyl)ethylamino]methylene]-2-thioxo-1-[3-(trifluoromethyl)phenyl]hexahydropyrimid (5E)-5-[[2-(1-piperidyl)ethylami…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.18	10.13	-54.72	3	6	1	71	427.472	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	7.91	-11.34	2	6	0	70	426.464	6	↓ MOL2 SDF SMILES Flexibase

19996333

Analogs

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Popular Name: (5E)-1-(4-methoxyphenyl)-5-[[2-(1-piperidyl)ethylamino]methylene]-2-thioxo-hexahydropyrimidine-4,6-d (5E)-1-(4-methoxyphenyl)-5-[[2-(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.15	8.4	-54.95	3	7	1	81	389.501	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	6.18	-11.69	2	7	0	79	388.493	6	↓ MOL2 SDF SMILES Flexibase

19996347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[[2-(1-piperidyl)ethylamino]methylene]-1-(p-tolyl)-2-thioxo-hexahydropyrimidine-4,6-dione (5E)-5-[[2-(1-piperidyl)ethylami…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.54	9.78	-54.02	3	6	1	71	373.502	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	7.57	-11.13	2	6	0	70	372.494	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	7.57	-11.14	2	6	0	70	372.494	5	↓ MOL2 SDF SMILES Flexibase

19996380

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[[(1-benzyl-4-piperidyl)amino]methylene]-1-(3-methoxyphenyl)-2-thioxo-hexahydropyrimidine-4,6 (5E)-5-[[(1-benzyl-4-piperidyl)a…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.22	11.3	-58.02	3	7	1	81	451.572	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	9.06	-14.2	2	7	0	79	450.564	6	↓ MOL2 SDF SMILES Flexibase

19996448

Analogs

2378020
6129694

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-dimethylaminoethylamino)methylene]-1,3-diphenyl-2-thioxo-hexahydropyrimidine-4,6-dione 5-[(2-dimethylaminoethylamino)me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.53	12.37	-56.52	2	6	1	60	395.508	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	9.84	-13.47	1	6	0	59	394.5	6	↓ MOL2 SDF SMILES Flexibase

19996488

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-morpholinoethylamino)methylene]-1,3-bis(o-tolyl)-2-thioxo-hexahydropyrimidine-4,6-dione 5-[(2-morpholinoethylamino)methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.60	11.28	-15.23	1	7	0	69	464.591	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	13.63	-59.48	2	7	1	70	465.599	6	↓ MOL2 SDF SMILES Flexibase

19996659

Analogs

2378020

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-diethylaminoethylamino)methylene]-1,3-diphenyl-2-thioxo-hexahydropyrimidine-4,6-dione 5-[(2-diethylaminoethylamino)met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.28	13.75	-54.24	2	6	1	60	423.562	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	11.55	-13.07	1	6	0	59	422.554	8	↓ MOL2 SDF SMILES Flexibase

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