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)	0.43	8	-42.57	2	10	1	109	406.463	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	7.63	-11.85	1	10	0	108	405.455	5	↓ MOL2 SDF SMILES Flexibase

9706783

Analogs

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Popular Name: 7-[(2,6-dimethylmorpholin-4-yl)carbonylmethoxyimino]-2,4-dimethyl-8-propyl-2,4,10-triazabicyclo[4.4. 7-[(2,6-dimethylmorpholin-4-yl)c…

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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	8.83	-43.59	2	10	1	109	420.49	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	8.45	-12.65	1	10	0	108	419.482	6	↓ MOL2 SDF SMILES Flexibase

9706928

Analogs

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Popular Name: 8-butyl-7-[(2,6-dimethylmorpholin-4-yl)carbonylmethoxyimino]-2,4-dimethyl-2,4,10-triazabicyclo[4.4.0 8-butyl-7-[(2,6-dimethylmorpholi…

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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)	1.38	9.64	-43.47	2	10	1	109	434.517	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	9.26	-12.21	1	10	0	108	433.509	7	↓ MOL2 SDF SMILES Flexibase

9706936

Analogs

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Popular Name: 8-butyl-7-(1,3-dioxolan-2-ylmethoxyimino)-2,4-dimethyl-2,4,10-triazabicyclo[4.4.0]deca-8,11-diene-3, 8-butyl-7-(1,3-dioxolan-2-ylmeth…

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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)	1.26	8.11	-41.8	2	9	1	98	365.41	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	7.71	-13.89	1	9	0	97	364.402	7	↓ MOL2 SDF SMILES Flexibase

9707072

Analogs

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Popular Name: 7-[(2,6-dimethylmorpholin-4-yl)carbonylmethoxyimino]-8-isopropyl-2,4-dimethyl-2,4,10-triazabicyclo[4 7-[(2,6-dimethylmorpholin-4-yl)c…

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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)	0.55	8.51	-42.68	2	10	1	109	420.49	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.55	8.14	-12.47	1	10	0	108	419.482	5	↓ MOL2 SDF SMILES Flexibase

9707220

Analogs

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Popular Name: 7-[(2,6-dimethylmorpholin-4-yl)carbonylmethoxyimino]-2,4-dimethyl-2,4,10-triazabicyclo[4.4.0]deca-8, 7-[(2,6-dimethylmorpholin-4-yl)c…

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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)	-0.47	6.72	-42.8	2	10	1	109	378.409	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.47	6.35	-12.38	1	10	0	108	377.401	4	↓ MOL2 SDF SMILES Flexibase

50665548

Analogs

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Popular Name: 1-isobutyl-7-isopropyl-2,4-dioxo-N-[2-oxo-2-(prop-2-ynylamino)ethyl]pyrido[2,3-d]pyrimidine-5-carbox 1-isobutyl-7-isopropyl-2,4-dioxo…

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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)	1.30	5.27	-13.95	3	9	0	126	399.451	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	2.85	-57.38	2	9	-1	129	398.443	7	↓ MOL2 SDF SMILES Flexibase

45852976

Analogs

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Popular Name: N-(cyclopropylmethyl)-1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidine-6-carboxamide N-(cyclopropylmethyl)-1,3-dimeth…

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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	4.74	-12.39	1	7	0	86	288.307	3	↓ MOL2 SDF SMILES Flexibase

12226504

Analogs

34226779

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Popular Name: 5-dimethylamino-1,3,6-trimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-dimethylamino-1,3,6-trimethyl-…

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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)	0.32	5.12	-41.96	1	6	1	61	249.294	1	↓ MOL2 SDF SMILES Flexibase

12226511

Analogs

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Popular Name: 5-(bis(2-methoxyethyl)amino)-1,3,6-trimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-(bis(2-methoxyethyl)amino)-1,3…

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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)	0.29	0.27	-45.66	1	8	1	80	337.4	7	↓ MOL2 SDF SMILES Flexibase

12226524

Analogs

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Popular Name: 5-(azepan-1-yl)-1,3,6-trimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-(azepan-1-yl)-1,3,6-trimethyl-…

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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)	1.74	-2.52	-32.71	1	6	1	61	303.386	1	↓ MOL2 SDF SMILES Flexibase

12226529

Analogs

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Popular Name: 1,3,6-trimethyl-5-pyrrolidin-1-yl-pyrido[3,2-e]pyrimidine-2,4-dione 1,3,6-trimethyl-5-pyrrolidin-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)	0.73	-1.08	-38.41	1	6	1	61	275.332	1	↓ MOL2 SDF SMILES Flexibase

12226534

Analogs

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Popular Name: 1,3,6-trimethyl-5-(1-piperidyl)pyrido[3,2-e]pyrimidine-2,4-dione 1,3,6-trimethyl-5-(1-piperidyl)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)	1.23	-0.81	-38.69	1	6	1	61	289.359	1	↓ MOL2 SDF SMILES Flexibase

12226540

Analogs

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Popular Name: 5-(4-hydroxy-1-piperidyl)-1,3,6-trimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-(4-hydroxy-1-piperidyl)-1,3,6-…

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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)	-0.65	-3.54	-41.39	2	7	1	82	305.358	1	↓ MOL2 SDF SMILES Flexibase

12226565

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)	0.96	1.12	-50.43	1	8	1	88	347.395	3	↓ MOL2 SDF SMILES Flexibase

12226573

Analogs

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Popular Name: 5-(4-benzyl-1-piperidyl)-1,3,6-trimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-(4-benzyl-1-piperidyl)-1,3,6-t…

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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)	2.90	-0.09	-40.11	1	6	1	61	379.484	3	↓ MOL2 SDF SMILES Flexibase

12226580

Analogs

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Popular Name: 1,3,6-trimethyl-5-morpholino-pyrido[3,2-e]pyrimidine-2,4-dione 1,3,6-trimethyl-5-morpholino-pyr…

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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)	0.17	-1.21	-43.9	1	7	1	71	291.331	1	↓ MOL2 SDF SMILES Flexibase

12226589

Analogs

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Popular Name: 1,3,6-trimethyl-5-(oxoBLAHyl)pyrido[3,2-e]pyrimidine-2,4-dione 1,3,6-trimethyl-5-(oxoBLAHyl)pyr…

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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)	0.85	0.09	-58.06	1	8	1	83	394.455	1	↓ MOL2 SDF SMILES Flexibase

12226599

Analogs

34226779
32935

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Popular Name: 1,3,6-trimethyl-5-methylamino-pyrido[3,2-e]pyrimidine-2,4-dione 1,3,6-trimethyl-5-methylamino-py…

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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)	0.08	4.14	-41.04	2	6	1	70	235.267	1	↓ MOL2 SDF SMILES Flexibase

12226708

Analogs

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Popular Name: 5-[(4-fluorophenyl)methylamino]-1,3,6-trimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-[(4-fluorophenyl)methylamino]-…

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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)	1.64	0.6	-46.65	2	6	1	70	329.355	3	↓ MOL2 SDF SMILES Flexibase

12226714

Analogs

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Popular Name: 5-[(4-methoxyphenyl)methylamino]-1,3,6-trimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-[(4-methoxyphenyl)methylamino]…

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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	-0.12	-46.32	2	7	1	79	341.391	4	↓ MOL2 SDF SMILES Flexibase

12226722

Analogs

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Popular Name: 5-[(2-methoxyphenyl)methylamino]-1,3,6-trimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-[(2-methoxyphenyl)methylamino]…

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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)	1.49	-0.18	-39.94	2	7	1	79	341.391	4	↓ MOL2 SDF SMILES Flexibase

12226729

Analogs

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Popular Name: 5-(1,3-benzodioxol-5-ylmethylamino)-1,3,6-trimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-(1,3-benzodioxol-5-ylmethylami…

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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)	1.37	-0.92	-47.44	2	8	1	89	355.374	3	↓ MOL2 SDF SMILES Flexibase

12226737

Analogs

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Popular Name: 1,3,6-trimethyl-5-(3-pyridylmethylamino)pyrido[3,2-e]pyrimidine-2,4-dione 1,3,6-trimethyl-5-(3-pyridylmeth…

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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)	0.24	-0.93	-47.87	2	7	1	83	312.353	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.24	-0.81	-87.38	3	7	2	84	313.361	3	↓ MOL2 SDF SMILES Flexibase

12226742

Analogs

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Popular Name: 1,3,6-trimethyl-5-(2-pyridylmethylamino)pyrido[3,2-e]pyrimidine-2,4-dione 1,3,6-trimethyl-5-(2-pyridylmeth…

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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)	0.31	-1.1	-47.43	2	7	1	83	312.353	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.31	-1.04	-87.55	3	7	2	84	313.361	3	↓ MOL2 SDF SMILES Flexibase

12226748

Analogs

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Popular Name: 5-(2-furylmethylamino)-1,3,6-trimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-(2-furylmethylamino)-1,3,6-tri…

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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)	0.74	0.3	-47.52	2	7	1	83	301.326	3	↓ MOL2 SDF SMILES Flexibase

12226751

Analogs

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Popular Name: 1,3,6-trimethyl-5-(2-thienylmethylamino)pyrido[3,2-e]pyrimidine-2,4-dione 1,3,6-trimethyl-5-(2-thienylmeth…

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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)	1.38	-0.94	-43.37	2	6	1	70	317.394	3	↓ MOL2 SDF SMILES Flexibase

12226783

Analogs

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Popular Name: 5-[(4-isopropylphenyl)amino]-1,3,6-trimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-[(4-isopropylphenyl)amino]-1,3…

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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)	3.73	1.31	-8.96	1	6	0	69	338.411	3	↓ MOL2 SDF SMILES Flexibase

12226788

Analogs

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Popular Name: 5-[(3-fluorophenyl)amino]-1,3,6-trimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-[(3-fluorophenyl)amino]-1,3,6-…

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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)	2.35	1.25	-9.21	1	6	0	69	314.32	2	↓ MOL2 SDF SMILES Flexibase

12226794

Analogs

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Popular Name: 5-[(4-fluorophenyl)amino]-1,3,6-trimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-[(4-fluorophenyl)amino]-1,3,6-…

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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)	2.38	1.25	-9.92	1	6	0	69	314.32	2	↓ MOL2 SDF SMILES Flexibase

12226797

Analogs

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Popular Name: 1,3,6-trimethyl-5-[[3-(trifluoromethyl)phenyl]amino]pyrido[3,2-e]pyrimidine-2,4-dione 1,3,6-trimethyl-5-[[3-(trifluoro…

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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)	3.09	2.69	-9.12	1	6	0	69	364.327	3	↓ MOL2 SDF SMILES Flexibase

12226801

Analogs

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Popular Name: 5-[(2-methoxyphenyl)amino]-1,3,6-trimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-[(2-methoxyphenyl)amino]-1,3,6…

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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	0.64	-10.04	1	7	0	78	326.356	3	↓ MOL2 SDF SMILES Flexibase

12226806

Analogs

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Popular Name: 5-[(3-methoxyphenyl)amino]-1,3,6-trimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-[(3-methoxyphenyl)amino]-1,3,6…

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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)	2.25	0.53	-10.36	1	7	0	78	326.356	3	↓ MOL2 SDF SMILES Flexibase

12226810

Analogs

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Popular Name: 5-[(4-methoxyphenyl)amino]-1,3,6-trimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-[(4-methoxyphenyl)amino]-1,3,6…

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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)	2.27	0.52	-10.39	1	7	0	78	326.356	3	↓ MOL2 SDF SMILES Flexibase

12226819

Analogs

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Popular Name: 5-[(4-dimethylaminophenyl)amino]-1,3,6-trimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-[(4-dimethylaminophenyl)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)	2.32	0.38	-10.01	1	7	0	72	339.399	3	↓ MOL2 SDF SMILES Flexibase

12226825

Analogs

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Popular Name: 5-[(3,4-difluorophenyl)amino]-1,3,6-trimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-[(3,4-difluorophenyl)amino]-1,…

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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)	2.47	1.98	-10.29	1	6	0	69	332.31	2	↓ MOL2 SDF SMILES Flexibase

12226832

Analogs

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Popular Name: 5-[(3-chloro-4-fluoro-phenyl)amino]-1,3,6-trimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-[(3-chloro-4-fluoro-phenyl)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)	2.98	1.09	-9.62	1	6	0	69	348.765	2	↓ MOL2 SDF SMILES Flexibase

12226838

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3,4-dimethoxyphenyl)amino]-1,3,6-trimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-[(3,4-dimethoxyphenyl)amino]-1…

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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)	1.86	0.85	-12.71	1	8	0	87	356.382	4	↓ MOL2 SDF SMILES Flexibase

12226843

Analogs

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Popular Name: 5-[(3-fluoro-4-methyl-phenyl)amino]-1,3,6-trimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-[(3-fluoro-4-methyl-phenyl)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)	2.75	1.53	-9.39	1	6	0	69	328.347	2	↓ MOL2 SDF SMILES Flexibase

12226852

Analogs

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Popular Name: 1,3,6-trimethyl-5-[(6-methyl-2-pyridyl)amino]pyrido[3,2-e]pyrimidine-2,4-dione 1,3,6-trimethyl-5-[(6-methyl-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)	1.37	-0.01	-11.39	1	7	0	82	311.345	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.37	0.08	-32.34	2	7	1	83	312.353	2	↓ MOL2 SDF SMILES Flexibase

12226858

Analogs

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Popular Name: 5-[(3-methoxyphenyl)methylamino]-1,3,6-trimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-[(3-methoxyphenyl)methylamino]…

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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)	1.51	-0.2	-45.33	2	7	1	79	341.391	4	↓ MOL2 SDF SMILES Flexibase

12226865

Analogs

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Popular Name: 1,3,6-trimethyl-5-(4-pyridylmethylamino)pyrido[3,2-e]pyrimidine-2,4-dione 1,3,6-trimethyl-5-(4-pyridylmeth…

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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)	0.19	-0.91	-47.31	2	7	1	83	312.353	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.19	-0.79	-88.8	3	7	2	84	313.361	3	↓ MOL2 SDF SMILES Flexibase

12226870

Analogs

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Popular Name: 1-(1,3,6-trimethyl-2,4-dioxo-pyrido[3,2-e]pyrimidin-5-yl)piperidine-4-carboxamide 1-(1,3,6-trimethyl-2,4-dioxo-pyr…

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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)	-0.17	-2.87	-53.29	3	8	1	104	332.384	2	↓ MOL2 SDF SMILES Flexibase

12226884

Analogs

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Popular Name: 4-[(1,3,6-trimethyl-2,4-dioxo-pyrido[3,2-e]pyrimidin-5-yl)amino]benzamide 4-[(1,3,6-trimethyl-2,4-dioxo-py…

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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)	1.03	-2.17	-14.49	3	8	0	112	339.355	3	↓ MOL2 SDF SMILES Flexibase

12226890

Analogs

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Popular Name: 5-[(4-anilinophenyl)amino]-1,3,6-trimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-[(4-anilinophenyl)amino]-1,3,6…

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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)	4.21	-0.16	-10.21	2	7	0	81	387.443	4	↓ MOL2 SDF SMILES Flexibase

12226893

Analogs

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Popular Name: 6-ethyl-1,3-dimethyl-5-pyrrolidin-1-yl-pyrido[3,2-e]pyrimidine-2,4-dione 6-ethyl-1,3-dimethyl-5-pyrrolidi…

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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)	1.19	-0.9	-38.26	1	6	1	61	289.359	2	↓ MOL2 SDF SMILES Flexibase

12226897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-ethyl-5-(4-hydroxy-1-piperidyl)-1,3-dimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 6-ethyl-5-(4-hydroxy-1-piperidyl…

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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)	-0.18	-3.35	-41.31	2	7	1	82	319.385	2	↓ MOL2 SDF SMILES Flexibase

12226903

Analogs

12226911

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	1.80	0.46	-42.52	1	8	1	88	375.449	5	↓ MOL2 SDF SMILES Flexibase

12226911

Analogs

12226903

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	1.80	0.45	-42.31	1	8	1	88	375.449	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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