(6S)-2-amino-6-(1-benzylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-methoxy-3-pyridinyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide

C110H124N20O11S3 — CID 157075373

About (6S)-2-amino-6-(1-benzylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-methoxy-3-pyridinyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide

(6S)-2-amino-6-(1-benzylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-methoxy-3-pyridinyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide (PubChem CID 157075373) has the molecular formula C110H124N20O11S3 and a molecular weight of 1998.53 g/mol. Its IUPAC name is (6S)-2-amino-6-(1-benzylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-methoxy-3-pyridinyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: (6S)-2-amino-6-(1-benzylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-methoxy-3-pyridinyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide
• PubChem CID: 157075373
• Molecular Formula: C110H124N20O11S3
• Molecular Weight: 1998.53 g/mol
• Exact Mass: 1996.89
• IUPAC Name: (6S)-2-amino-6-(1-benzylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-methoxy-3-pyridinyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide
• SMILES: CN1C(=O)C[C@@](C)(C2CCCN(Cc3cccc(Oc4ccccc4)c3)C2)N=C1N.CN1C(=O)C[C@@](C)(C2CCCN(S(=O)(=O)Cc3ccccc3)C2)N=C1N.CN1C(=O)[C@H](C2CC2)[C@@](C)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N.COc1ccc(CNC(=O)c2cccc(CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)c2)cc1.COc1cncc(-c2sc([C@]3(C)CC(=O)N(C)C(N)=N3)cc2C)c1
• InChI: InChI=1S/C31H28N4O3.C24H30N4O2.C20H20N4OS.C18H26N4O3S.C17H20N4O2S/c1-38-27-17-15-22(16-18-27)20-33-28(36)24-10-8-9-23(19-24)21-35-29(37)31(34-30(35)32,25-11-4-2-5-12-25)26-13-6-3-7-14-26;1-24(15-22(29)27(2)23(25)26-24)19-9-7-13-28(17-19)16-18-8-6-12-21(14-18)30-20-10-4-3-5-11-20;1-20(17(13-6-7-13)18(25)24(2)19(22)23-20)16-9-8-15(26-16)14-5-3-4-12(10-14)11-21;1-18(11-16(23)21(2)17(19)20-18)15-9-6-10-22(12-15)26(24,25)13-14-7-4-3-5-8-14;1-10-5-13(17(2)7-14(22)21(3)16(18)20-17)24-15(10)11-6-12(23-4)9-19-8-11/h2-19H,20-21H2,1H3,(H2,32,34)(H,33,36);3-6,8,10-12,14,19H,7,9,13,15-17H2,1-2H3,(H2,25,26);3-5,8-10,13,17H,6-7H2,1-2H3,(H2,22,23);3-5,7-8,15H,6,9-13H2,1-2H3,(H2,19,20);5-6,8-9H,7H2,1-4H3,(H2,18,20)/t;19?,24-;17-,20+;15?,18-;17-/m.0000/s1
• InChIKey: ACXJDQVAECXPPG-PNBQYOHRSA-N
• XLogP: 14.85
• TPSA: 427.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1998.53
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(1-benzylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-methoxy-3-pyridinyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide?

The IUPAC name of (6S)-2-amino-6-(1-benzylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-methoxy-3-pyridinyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide (CID 157075373) is (6S)-2-amino-6-(1-benzylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-methoxy-3-pyridinyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide.

What is the SMILES notation for (6S)-2-amino-6-(1-benzylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-methoxy-3-pyridinyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide?

The canonical SMILES for (6S)-2-amino-6-(1-benzylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-methoxy-3-pyridinyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide is CN1C(=O)C[C@@](C)(C2CCCN(Cc3cccc(Oc4ccccc4)c3)C2)N=C1N.CN1C(=O)C[C@@](C)(C2CCCN(S(=O)(=O)Cc3ccccc3)C2)N=C1N.CN1C(=O)[C@H](C2CC2)[C@@](C)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N.COc1ccc(CNC(=O)c2cccc(CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)c2)cc1.COc1cncc(-c2sc([C@]3(C)CC(=O)N(C)C(N)=N3)cc2C)c1.

What is the InChIKey of (6S)-2-amino-6-(1-benzylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-methoxy-3-pyridinyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide?

The InChIKey is ACXJDQVAECXPPG-PNBQYOHRSA-N. The full InChI is InChI=1S/C31H28N4O3.C24H30N4O2.C20H20N4OS.C18H26N4O3S.C17H20N4O2S/c1-38-27-17-15-22(16-18-27)20-33-28(36)24-10-8-9-23(19-24)21-35-29(37)31(34-30(35)32,25-11-4-2-5-12-25)26-13-6-3-7-14-26;1-24(15-22(29)27(2)23(25)26-24)19-9-7-13-28(17-19)16-18-8-6-12-21(14-18)30-20-10-4-3-5-11-20;1-20(17(13-6-7-13)18(25)24(2)19(22)23-20)16-9-8-15(26-16)14-5-3-4-12(10-14)11-21;1-18(11-16(23)21(2)17(19)20-18)15-9-6-10-22(12-15)26(24,25)13-14-7-4-3-5-8-14;1-10-5-13(17(2)7-14(22)21(3)16(18)20-17)24-15(10)11-6-12(23-4)9-19-8-11/h2-19H,20-21H2,1H3,(H2,32,34)(H,33,36);3-6,8,10-12,14,19H,7,9,13,15-17H2,1-2H3,(H2,25,26);3-5,8-10,13,17H,6-7H2,1-2H3,(H2,22,23);3-5,7-8,15H,6,9-13H2,1-2H3,(H2,19,20);5-6,8-9H,7H2,1-4H3,(H2,18,20)/t;19?,24-;17-,20+;15?,18-;17-/m.0000/s1.

What are the key properties of (6S)-2-amino-6-(1-benzylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-methoxy-3-pyridinyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide?

(6S)-2-amino-6-(1-benzylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-methoxy-3-pyridinyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide has a molecular weight of 1998.53 g/mol, XLogP of 14.85, 23 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-6-(1-benzylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-methoxy-3-pyridinyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 157075373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).