(5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[(4-pyrrol-1-ylphenyl)methyl]imidazol-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile

C118H111F8N23O6S3 — CID 158112226

About (5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[(4-pyrrol-1-ylphenyl)methyl]imidazol-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile

(5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[(4-pyrrol-1-ylphenyl)methyl]imidazol-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 158112226) has the molecular formula C118H111F8N23O6S3 and a molecular weight of 2195.53 g/mol. Its IUPAC name is (5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[(4-pyrrol-1-ylphenyl)methyl]imidazol-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

• Compound Name: (5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[(4-pyrrol-1-ylphenyl)methyl]imidazol-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile
• PubChem CID: 158112226
• Molecular Formula: C118H111F8N23O6S3
• Molecular Weight: 2195.53 g/mol
• Exact Mass: 2193.81
• IUPAC Name: (5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[(4-pyrrol-1-ylphenyl)methyl]imidazol-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile
• SMILES: CN1C(=O)C[C@@](C)(c2cc(-c3cccnc3)c3sccc3c2)N=C1N.CN1C(=O)[C@@H](C2CC2)[C@@](C)(c2ccc(-c3cncnc3)s2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2ccc(F)cc2F)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2ccc(F)cc2F)N=C1N.C[C@@]1(c2cc(-c3cccc(C#N)c3)cs2)CC(=O)NC(N)=N1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(-n2cccc2)cc1
• InChI: InChI=1S/C26H22N4O.2C20H19F4N3O.C19H18N4OS.C17H19N5OS.C16H14N4OS/c27-25-28-26(21-9-3-1-4-10-21,22-11-5-2-6-12-22)24(31)30(25)19-20-13-15-23(16-14-20)29-17-7-8-18-29;2*1-19(14-9-8-13(21)10-15(14)22)16(17(28)27(3)18(25)26-19)11-4-6-12(7-5-11)20(2,23)24;1-19(10-16(24)23(2)18(20)22-19)14-8-12-5-7-25-17(12)15(9-14)13-4-3-6-21-11-13;1-17(13-6-5-12(24-13)11-7-19-9-20-8-11)14(10-3-4-10)15(23)22(2)16(18)21-17;1-16(7-14(21)19-15(18)20-16)13-6-12(9-22-13)11-4-2-3-10(5-11)8-17/h1-18H,19H2,(H2,27,28);2*4-10,16H,1-3H3,(H2,25,26);3-9,11H,10H2,1-2H3,(H2,20,22);5-10,14H,3-4H2,1-2H3,(H2,18,21);2-6,9H,7H2,1H3,(H3,18,19,20,21)/t;16-,19+;16-,19-;19-;14-,17-;16-/m.01010/s1
• InChIKey: FQOPEZNRRRCSDF-MLRNLTEISA-N
• XLogP: 19.73
• TPSA: 428.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2195.53
LogP ≤ 5	19.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[(4-pyrrol-1-ylphenyl)methyl]imidazol-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The IUPAC name of (5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[(4-pyrrol-1-ylphenyl)methyl]imidazol-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 158112226) is (5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[(4-pyrrol-1-ylphenyl)methyl]imidazol-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile.

What is the SMILES notation for (5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[(4-pyrrol-1-ylphenyl)methyl]imidazol-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The canonical SMILES for (5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[(4-pyrrol-1-ylphenyl)methyl]imidazol-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)C[C@@](C)(c2cc(-c3cccnc3)c3sccc3c2)N=C1N.CN1C(=O)[C@@H](C2CC2)[C@@](C)(c2ccc(-c3cncnc3)s2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2ccc(F)cc2F)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2ccc(F)cc2F)N=C1N.C[C@@]1(c2cc(-c3cccc(C#N)c3)cs2)CC(=O)NC(N)=N1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(-n2cccc2)cc1.

What is the InChIKey of (5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[(4-pyrrol-1-ylphenyl)methyl]imidazol-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The InChIKey is FQOPEZNRRRCSDF-MLRNLTEISA-N. The full InChI is InChI=1S/C26H22N4O.2C20H19F4N3O.C19H18N4OS.C17H19N5OS.C16H14N4OS/c27-25-28-26(21-9-3-1-4-10-21,22-11-5-2-6-12-22)24(31)30(25)19-20-13-15-23(16-14-20)29-17-7-8-18-29;2*1-19(14-9-8-13(21)10-15(14)22)16(17(28)27(3)18(25)26-19)11-4-6-12(7-5-11)20(2,23)24;1-19(10-16(24)23(2)18(20)22-19)14-8-12-5-7-25-17(12)15(9-14)13-4-3-6-21-11-13;1-17(13-6-5-12(24-13)11-7-19-9-20-8-11)14(10-3-4-10)15(23)22(2)16(18)21-17;1-16(7-14(21)19-15(18)20-16)13-6-12(9-22-13)11-4-2-3-10(5-11)8-17/h1-18H,19H2,(H2,27,28);2*4-10,16H,1-3H3,(H2,25,26);3-9,11H,10H2,1-2H3,(H2,20,22);5-10,14H,3-4H2,1-2H3,(H2,18,21);2-6,9H,7H2,1H3,(H3,18,19,20,21)/t;16-,19+;16-,19-;19-;14-,17-;16-/m.01010/s1.

What are the key properties of (5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[(4-pyrrol-1-ylphenyl)methyl]imidazol-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile?

(5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[(4-pyrrol-1-ylphenyl)methyl]imidazol-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 2195.53 g/mol, XLogP of 19.73, 18 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[(4-pyrrol-1-ylphenyl)methyl]imidazol-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 158112226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).