(6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-cyclopentyl-5-cyclopropylimidazol-4-one;(5R)-2-amino-5-cyclopropyl-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-phenylsulfanyl-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-ethylurea

C152H155ClFN31O10S3 — CID 158556948

About (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-cyclopentyl-5-cyclopropylimidazol-4-one;(5R)-2-amino-5-cyclopropyl-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-phenylsulfanyl-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-ethylurea

(6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-cyclopentyl-5-cyclopropylimidazol-4-one;(5R)-2-amino-5-cyclopropyl-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-phenylsulfanyl-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-ethylurea (PubChem CID 158556948) has the molecular formula C152H155ClFN31O10S3 and a molecular weight of 2726.77 g/mol. Its IUPAC name is (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-cyclopentyl-5-cyclopropylimidazol-4-one;(5R)-2-amino-5-cyclopropyl-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-phenylsulfanyl-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-ethylurea.

Molecular Properties

• Compound Name: (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-cyclopentyl-5-cyclopropylimidazol-4-one;(5R)-2-amino-5-cyclopropyl-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-phenylsulfanyl-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-ethylurea
• PubChem CID: 158556948
• Molecular Formula: C152H155ClFN31O10S3
• Molecular Weight: 2726.77 g/mol
• Exact Mass: 2724.14
• IUPAC Name: (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-cyclopentyl-5-cyclopropylimidazol-4-one;(5R)-2-amino-5-cyclopropyl-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-phenylsulfanyl-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-ethylurea
• SMILES: CC1CCC(=O)N1c1ccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cccc(C#N)c2)cc1.CC1CCC(=O)N1c1ccc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cccc(C#N)c2)cc1.CCNC(=O)NCCCCN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N.CN1C(=O)C(Sc2ccccc2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@](c2cccc(-c3cccnc3F)c2)(C2CC2)N=C1N.C[C@@]1(c2ccc3sccc3c2)CC(=O)N(Cc2ccncc2)C(N)=N1.NC1=NC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1C1CCCC1
• InChI: InChI=1S/2C24H25N5O2.C23H24ClN3O.C22H27N5O2.C22H19N5OS2.C19H18N4OS.C18H17FN4O/c2*1-15-7-12-20(30)29(15)19-10-8-17(9-11-19)21-22(31)28(3)23(26)27-24(21,2)18-6-4-5-16(13-18)14-25;24-19-8-4-6-16(14-19)15-5-3-7-18(13-15)23(17-11-12-17)21(28)27(22(25)26-23)20-9-1-2-10-20;1-2-24-21(29)25-15-9-10-16-27-19(28)22(26-20(27)23,17-11-5-3-6-12-17)18-13-7-4-8-14-18;1-22(18-9-16(13-29-18)15-8-14(10-23)11-25-12-15)19(20(28)27(2)21(24)26-22)30-17-6-4-3-5-7-17;1-19(15-2-3-16-14(10-15)6-9-25-16)11-17(24)23(18(20)22-19)12-13-4-7-21-8-5-13;1-23-16(24)18(12-7-8-12,22-17(23)20)13-5-2-4-11(10-13)14-6-3-9-21-15(14)19/h2*4-6,8-11,13,15,21H,7,12H2,1-3H3,(H2,26,27);3-8,13-14,17,20H,1-2,9-12H2,(H2,25,26);3-8,11-14H,2,9-10,15-16H2,1H3,(H2,23,26)(H2,24,25,29);3-9,11-13,19H,1-2H3,(H2,24,26);2-10H,11-12H2,1H3,(H2,20,22);2-6,9-10,12H,7-8H2,1H3,(H2,20,22)/t15?,21-,24+;15?,21-,24-;;;19?,22-;19-;18-/m01..101/s1
• InChIKey: HQKJDPOFNHKGFV-WVDYYMOKSA-N
• XLogP: 22.00
• TPSA: 602.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 28
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2726.77
LogP ≤ 5	22.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-cyclopentyl-5-cyclopropylimidazol-4-one;(5R)-2-amino-5-cyclopropyl-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-phenylsulfanyl-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-ethylurea?

The IUPAC name of (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-cyclopentyl-5-cyclopropylimidazol-4-one;(5R)-2-amino-5-cyclopropyl-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-phenylsulfanyl-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-ethylurea (CID 158556948) is (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-cyclopentyl-5-cyclopropylimidazol-4-one;(5R)-2-amino-5-cyclopropyl-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-phenylsulfanyl-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-ethylurea.

What is the SMILES notation for (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-cyclopentyl-5-cyclopropylimidazol-4-one;(5R)-2-amino-5-cyclopropyl-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-phenylsulfanyl-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-ethylurea?

The canonical SMILES for (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-cyclopentyl-5-cyclopropylimidazol-4-one;(5R)-2-amino-5-cyclopropyl-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-phenylsulfanyl-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-ethylurea is CC1CCC(=O)N1c1ccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cccc(C#N)c2)cc1.CC1CCC(=O)N1c1ccc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cccc(C#N)c2)cc1.CCNC(=O)NCCCCN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N.CN1C(=O)C(Sc2ccccc2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@](c2cccc(-c3cccnc3F)c2)(C2CC2)N=C1N.C[C@@]1(c2ccc3sccc3c2)CC(=O)N(Cc2ccncc2)C(N)=N1.NC1=NC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1C1CCCC1.

What is the InChIKey of (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-cyclopentyl-5-cyclopropylimidazol-4-one;(5R)-2-amino-5-cyclopropyl-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-phenylsulfanyl-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-ethylurea?

The InChIKey is HQKJDPOFNHKGFV-WVDYYMOKSA-N. The full InChI is InChI=1S/2C24H25N5O2.C23H24ClN3O.C22H27N5O2.C22H19N5OS2.C19H18N4OS.C18H17FN4O/c2*1-15-7-12-20(30)29(15)19-10-8-17(9-11-19)21-22(31)28(3)23(26)27-24(21,2)18-6-4-5-16(13-18)14-25;24-19-8-4-6-16(14-19)15-5-3-7-18(13-15)23(17-11-12-17)21(28)27(22(25)26-23)20-9-1-2-10-20;1-2-24-21(29)25-15-9-10-16-27-19(28)22(26-20(27)23,17-11-5-3-6-12-17)18-13-7-4-8-14-18;1-22(18-9-16(13-29-18)15-8-14(10-23)11-25-12-15)19(20(28)27(2)21(24)26-22)30-17-6-4-3-5-7-17;1-19(15-2-3-16-14(10-15)6-9-25-16)11-17(24)23(18(20)22-19)12-13-4-7-21-8-5-13;1-23-16(24)18(12-7-8-12,22-17(23)20)13-5-2-4-11(10-13)14-6-3-9-21-15(14)19/h2*4-6,8-11,13,15,21H,7,12H2,1-3H3,(H2,26,27);3-8,13-14,17,20H,1-2,9-12H2,(H2,25,26);3-8,11-14H,2,9-10,15-16H2,1H3,(H2,23,26)(H2,24,25,29);3-9,11-13,19H,1-2H3,(H2,24,26);2-10H,11-12H2,1H3,(H2,20,22);2-6,9-10,12H,7-8H2,1H3,(H2,20,22)/t15?,21-,24+;15?,21-,24-;;;19?,22-;19-;18-/m01..101/s1.

What are the key properties of (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-cyclopentyl-5-cyclopropylimidazol-4-one;(5R)-2-amino-5-cyclopropyl-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-phenylsulfanyl-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-ethylurea?

(6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-cyclopentyl-5-cyclopropylimidazol-4-one;(5R)-2-amino-5-cyclopropyl-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-phenylsulfanyl-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-ethylurea has a molecular weight of 2726.77 g/mol, XLogP of 22.00, 28 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-cyclopentyl-5-cyclopropylimidazol-4-one;(5R)-2-amino-5-cyclopropyl-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-phenylsulfanyl-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-ethylurea is sourced from PubChem (CID 158556948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).