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ZINC Item

Suppliers, Protomers, & Similar Substances

6729447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-(2,3-dimethylphenyl)-2-methylsulfanyl-pyrimidine-4-carboxamide 5-chloro-N-(2,3-dimethylphenyl)-…

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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)	4.24	-0.93	-6.9	1	4	0	54	307.806	3	↓ MOL2 SDF SMILES Flexibase

6729482

Analogs

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Popular Name: 5-chloro-2-methylsulfanyl-N-[2-(trifluoromethyl)phenyl]-pyrimidine-4-carboxamide 5-chloro-2-methylsulfanyl-N-[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)	4.29	0.74	-6.97	1	4	0	54	347.749	4	↓ MOL2 SDF SMILES Flexibase

6729587

Analogs

25463009
37981940
39555846

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Popular Name: 5-chloro-N-(3,5-dimethylphenyl)-2-methylsulfanyl-pyrimidine-4-carboxamide 5-chloro-N-(3,5-dimethylphenyl)-…

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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)	4.27	-1.06	-6.89	1	4	0	54	307.806	3	↓ MOL2 SDF SMILES Flexibase

6729934

Analogs

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Popular Name: 5-chloro-N-ethyl-2-methylsulfanyl-N-(m-tolyl)pyrimidine-4-carboxamide 5-chloro-N-ethyl-2-methylsulfany…

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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)	4.49	1.03	-6.95	0	4	0	46	321.833	4	↓ MOL2 SDF SMILES Flexibase

6729952

Analogs

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Popular Name: 5-chloro-N-(3,4-difluorophenyl)-2-methylsulfanyl-pyrimidine-4-carboxamide 5-chloro-N-(3,4-difluorophenyl)-…

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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)	3.70	-0.24	-8.75	1	4	0	54	315.732	3	↓ MOL2 SDF SMILES Flexibase

6730015

Analogs

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Popular Name: 5-chloro-N-(3,5-dichlorophenyl)-2-methylsulfanyl-pyrimidine-4-carboxamide 5-chloro-N-(3,5-dichlorophenyl)-…

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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)	4.72	-2	-5.45	1	4	0	54	348.642	3	↓ MOL2 SDF SMILES Flexibase

6730290

Analogs

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Popular Name: 5-chloro-N-(3-chloro-2-methyl-phenyl)-2-methylsulfanyl-pyrimidine-4-carboxamide 5-chloro-N-(3-chloro-2-methyl-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)	4.47	-1.31	-5.61	1	4	0	54	328.224	3	↓ MOL2 SDF SMILES Flexibase

9134788

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)	2.06	-3.82	-16.19	1	8	0	115	369.786	5	↓ MOL2 SDF SMILES Flexibase

9134848

Analogs

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Popular Name: 5-chloro-N-(3,4-dichlorophenyl)-2-ethylsulfanyl-pyrimidine-4-carboxamide 5-chloro-N-(3,4-dichlorophenyl)-…

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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)	5.10	-1.97	-6.92	1	4	0	54	362.669	4	↓ MOL2 SDF SMILES Flexibase

9134934

Analogs

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Popular Name: dimethyl dimethyl

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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)	4.09	0.58	-11.1	1	8	0	107	409.851	8	↓ MOL2 SDF SMILES Flexibase

22994105

Analogs

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Popular Name: N-(4-bromo-2-methyl-phenyl)-5-chloro-2-methylsulfanyl-pyrimidine-4-carboxamide N-(4-bromo-2-methyl-phenyl)-5-ch…

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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)	4.63	7.05	-6.56	1	4	0	55	372.675	3	↓ MOL2 SDF SMILES Flexibase

23003784

Analogs

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Popular Name: 5-chloro-N-[4-(cyanomethoxy)phenyl]-2-methylsulfanyl-pyrimidine-4-carboxamide 5-chloro-N-[4-(cyanomethoxy)phen…

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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)	3.28	5.64	-12.01	1	6	0	88	334.788	5	↓ MOL2 SDF SMILES Flexibase

23004717

Analogs

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Popular Name: 5-chloro-2-methylsulfanyl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]pyrimidine-4-carboxamide 5-chloro-2-methylsulfanyl-N-[4-(…

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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)	3.44	3.18	-13.69	2	7	0	101	440.856	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	2.01	-42.18	1	7	-1	107	439.848	7	↓ MOL2 SDF SMILES Flexibase

25462576

Analogs

9304311

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-tert-butyl-2-methoxy-phenyl)-5-chloro-2-methylsulfanyl-pyrimidine-4-carboxamide N-(5-tert-butyl-2-methoxy-phenyl…

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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)	5.13	7.41	-7.78	1	5	0	64	365.886	5	↓ MOL2 SDF SMILES Flexibase

25462876

Analogs

3163862

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Popular Name: 5-chloro-2-methylsulfanyl-N-(3-methylsulfanylphenyl)pyrimidine-4-carboxamide 5-chloro-2-methylsulfanyl-N-(3-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)	3.85	6.67	-9.87	1	4	0	55	325.846	4	↓ MOL2 SDF SMILES Flexibase

25463009

Analogs

9431810
8916154
13629253

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Popular Name: N-(3-carbamoylphenyl)-5-chloro-2-methylsulfanyl-pyrimidine-4-carboxamide N-(3-carbamoylphenyl)-5-chloro-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)	2.24	2.36	-19.59	3	6	0	98	322.777	4	↓ MOL2 SDF SMILES Flexibase

55414859

Analogs

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Popular Name: 2-isopropyl-N-[3-methyl-4-(pentanoylamino)phenyl]pyrimidine-4-carboxamide 2-isopropyl-N-[3-methyl-4-(penta…

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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)	3.78	7.86	-14.67	2	6	0	84	354.454	7	↓ MOL2 SDF SMILES Flexibase

40554115

Analogs

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Popular Name: N-(3-bromophenyl)-2-methyl-pyrimidine-4-carboxamide N-(3-bromophenyl)-2-methyl-pyrim…

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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)	2.02	5.18	-8.18	1	4	0	55	292.136	2	↓ MOL2 SDF SMILES Flexibase

40554146

Analogs

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Popular Name: 2-methyl-N-(2-methyl-3-nitro-phenyl)pyrimidine-4-carboxamide 2-methyl-N-(2-methyl-3-nitro-phe…

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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	6.03	-8.55	1	7	0	101	272.264	3	↓ MOL2 SDF SMILES Flexibase

40554150

Analogs

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Popular Name: N-[3-(dimethylcarbamoyl)phenyl]-2-methyl-pyrimidine-4-carboxamide N-[3-(dimethylcarbamoyl)phenyl]-…

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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	4.39	-17.59	1	6	0	75	284.319	3	↓ MOL2 SDF SMILES Flexibase

70330137

Analogs

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Popular Name: 5-chloro-N-(3-fluoro-4-hydroxy-phenyl)-2-isopropyl-pyrimidine-4-carboxamide 5-chloro-N-(3-fluoro-4-hydroxy-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)	2.98	3.49	-9.56	2	5	0	75	309.728	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	4.25	-48.68	1	5	-1	78	308.72	3	↓ MOL2 SDF SMILES Flexibase

70331440

Analogs

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Popular Name: 5-chloro-N-[4-(hydroxymethyl)phenyl]-2-isopropyl-pyrimidine-4-carboxamide 5-chloro-N-[4-(hydroxymethyl)phe…

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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)	2.45	3.61	-8.28	2	5	0	75	305.765	4	↓ MOL2 SDF SMILES Flexibase

70331495

Analogs

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Popular Name: 5-chloro-N-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-pyrimidine-4-carboxamide 5-chloro-N-[4-(hydroxymethyl)phe…

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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)	2.78	2.88	-8.79	2	5	0	75	309.778	4	↓ MOL2 SDF SMILES Flexibase

48791444

Analogs

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Popular Name: N-(4-isopropoxyphenyl)-2-methyl-pyrimidine-4-carboxamide N-(4-isopropoxyphenyl)-2-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)	2.03	5.4	-7.83	1	5	0	64	271.32	4	↓ MOL2 SDF SMILES Flexibase

48791765

Analogs

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Popular Name: N-[3-(cyanomethoxy)phenyl]-2-methyl-pyrimidine-4-carboxamide N-[3-(cyanomethoxy)phenyl]-2-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)	1.05	4.56	-13.19	1	6	0	88	268.276	4	↓ MOL2 SDF SMILES Flexibase

49362376

Analogs

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Popular Name: 5-chloro-N-[2-(hydroxymethyl)phenyl]-2-methylsulfanyl-pyrimidine-4-carboxamide 5-chloro-N-[2-(hydroxymethyl)phe…

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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)	2.73	3.15	-8.11	2	5	0	75	309.778	4	↓ MOL2 SDF SMILES Flexibase

49418805

Analogs

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Popular Name: 5-chloro-2-isopropyl-N-phenyl-pyrimidine-4-carboxamide 5-chloro-2-isopropyl-N-phenyl-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)	3.11	6.28	-6.3	1	4	0	55	275.739	3	↓ MOL2 SDF SMILES Flexibase

49418813

Analogs

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Popular Name: N-(2-bromophenyl)-5-chloro-2-isopropyl-pyrimidine-4-carboxamide N-(2-bromophenyl)-5-chloro-2-iso…

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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)	3.87	7.04	-5.56	1	4	0	55	354.635	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	5.95	-44.37	0	4	-1	61	353.627	3	↓ MOL2 SDF SMILES Flexibase

49418815

Analogs

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Popular Name: N-(3-bromophenyl)-5-chloro-2-isopropyl-pyrimidine-4-carboxamide N-(3-bromophenyl)-5-chloro-2-iso…

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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)	3.90	6.9	-5.01	1	4	0	55	354.635	3	↓ MOL2 SDF SMILES Flexibase

49418817

Analogs

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Popular Name: 5-chloro-N-(4-fluorophenyl)-2-isopropyl-pyrimidine-4-carboxamide 5-chloro-N-(4-fluorophenyl)-2-is…

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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)	3.27	6.35	-6.11	1	4	0	55	293.729	3	↓ MOL2 SDF SMILES Flexibase

49418819

Analogs

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Popular Name: 5-chloro-N-(2-chlorophenyl)-2-isopropyl-pyrimidine-4-carboxamide 5-chloro-N-(2-chlorophenyl)-2-is…

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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)	3.74	6.91	-5.58	1	4	0	55	310.184	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	5.8	-44.89	0	4	-1	61	309.176	3	↓ MOL2 SDF SMILES Flexibase

49418828

Analogs

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Popular Name: 5-chloro-N-(3-chlorophenyl)-2-isopropyl-pyrimidine-4-carboxamide 5-chloro-N-(3-chlorophenyl)-2-is…

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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)	3.76	6.8	-5.16	1	4	0	55	310.184	3	↓ MOL2 SDF SMILES Flexibase

49418832

Analogs

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Popular Name: 5-chloro-N-(3-fluorophenyl)-2-isopropyl-pyrimidine-4-carboxamide 5-chloro-N-(3-fluorophenyl)-2-is…

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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)	3.25	6.35	-5.39	1	4	0	55	293.729	3	↓ MOL2 SDF SMILES Flexibase

49418833

Analogs

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Popular Name: 5-chloro-N-(4-chlorophenyl)-2-isopropyl-pyrimidine-4-carboxamide 5-chloro-N-(4-chlorophenyl)-2-is…

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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)	3.79	6.8	-5.63	1	4	0	55	310.184	3	↓ MOL2 SDF SMILES Flexibase

49418839

Analogs

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Popular Name: 5-chloro-N-(2-iodophenyl)-2-isopropyl-pyrimidine-4-carboxamide 5-chloro-N-(2-iodophenyl)-2-isop…

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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)	4.14	7.54	-5.34	1	4	0	55	401.635	3	↓ MOL2 SDF SMILES Flexibase

49418853

Analogs

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Popular Name: 5-chloro-N-(2-fluorophenyl)-2-isopropyl-pyrimidine-4-carboxamide 5-chloro-N-(2-fluorophenyl)-2-is…

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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)	3.23	6.38	-6.05	1	4	0	55	293.729	3	↓ MOL2 SDF SMILES Flexibase

49418925

Analogs

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Popular Name: 5-chloro-N-(3-iodophenyl)-2-isopropyl-pyrimidine-4-carboxamide 5-chloro-N-(3-iodophenyl)-2-isop…

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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)	4.17	7.38	-4.84	1	4	0	55	401.635	3	↓ MOL2 SDF SMILES Flexibase

49419711

Analogs

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Popular Name: 5-chloro-2-isopropyl-N-methyl-N-phenyl-pyrimidine-4-carboxamide 5-chloro-2-isopropyl-N-methyl-N-…

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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)	3.36	8.19	-6.83	0	4	0	46	289.766	3	↓ MOL2 SDF SMILES Flexibase

49419714

Analogs

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Popular Name: N-(4-bromophenyl)-5-chloro-2-isopropyl-pyrimidine-4-carboxamide N-(4-bromophenyl)-5-chloro-2-iso…

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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)	3.92	6.9	-5.59	1	4	0	55	354.635	3	↓ MOL2 SDF SMILES Flexibase

49419724

Analogs

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Popular Name: 5-chloro-2-isopropyl-N-(m-tolyl)pyrimidine-4-carboxamide 5-chloro-2-isopropyl-N-(m-tolyl)…

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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)	3.54	6.94	-6.29	1	4	0	55	289.766	3	↓ MOL2 SDF SMILES Flexibase

49419726

Analogs

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Popular Name: 5-chloro-2-isopropyl-N-(o-tolyl)pyrimidine-4-carboxamide 5-chloro-2-isopropyl-N-(o-tolyl)…

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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)	3.51	7.17	-6.36	1	4	0	55	289.766	3	↓ MOL2 SDF SMILES Flexibase

49419750

Analogs

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Popular Name: 5-chloro-2-isopropyl-N-(p-tolyl)pyrimidine-4-carboxamide 5-chloro-2-isopropyl-N-(p-tolyl)…

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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)	3.56	6.94	-6.38	1	4	0	55	289.766	3	↓ MOL2 SDF SMILES Flexibase

49525591

Analogs

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Popular Name: 6-(dipropylamino)-N-(2-methyl-4-sulfamoyl-phenyl)pyrimidine-4-carboxamide 6-(dipropylamino)-N-(2-methyl-4-…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S1PR1-1-E	Sphingosine 1-phosphate Receptor Edg-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	36	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S1PR1_HUMAN	P21453	Sphingosine 1-phosphate Receptor Edg-1, Human	36	0.39	Binding ≤ 1μM
S1PR1_HUMAN	P21453	Sphingosine 1-phosphate Receptor Edg-1, Human	36	0.39	Binding ≤ 10μM

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	5.41	-13.27	3	8	0	118	391.497	8	↓ MOL2 SDF SMILES Flexibase

49549864

Analogs

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Popular Name: 5-chloro-N-[2-[(1S)-1-hydroxyethyl]phenyl]-2-methylsulfanyl-pyrimidine-4-carboxamide 5-chloro-N-[2-[(1S)-1-hydroxyeth…

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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)	2.96	3.95	-7.96	2	5	0	75	323.805	4	↓ MOL2 SDF SMILES Flexibase

49549866

Analogs

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Popular Name: 5-chloro-N-[2-[(1R)-1-hydroxyethyl]phenyl]-2-methylsulfanyl-pyrimidine-4-carboxamide 5-chloro-N-[2-[(1R)-1-hydroxyeth…

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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)	2.96	4	-7.96	2	5	0	75	323.805	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4192
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 4192 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4192&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "4192"        

    });
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