3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(4-methylphenyl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-5-methyl-5-phenylimidazol-4-one;(6S)-2-amino-6-[3-(2-methoxy-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile

C107H112Cl2N20O8S3 — CID 159422142

About 3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(4-methylphenyl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-5-methyl-5-phenylimidazol-4-one;(6S)-2-amino-6-[3-(2-methoxy-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile

3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(4-methylphenyl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-5-methyl-5-phenylimidazol-4-one;(6S)-2-amino-6-[3-(2-methoxy-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile (PubChem CID 159422142) has the molecular formula C107H112Cl2N20O8S3 and a molecular weight of 1973.31 g/mol. Its IUPAC name is 3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(4-methylphenyl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-5-methyl-5-phenylimidazol-4-one;(6S)-2-amino-6-[3-(2-methoxy-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile.

Molecular Properties

• Compound Name: 3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(4-methylphenyl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-5-methyl-5-phenylimidazol-4-one;(6S)-2-amino-6-[3-(2-methoxy-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile
• PubChem CID: 159422142
• Molecular Formula: C107H112Cl2N20O8S3
• Molecular Weight: 1973.31 g/mol
• Exact Mass: 1970.75
• IUPAC Name: 3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(4-methylphenyl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-5-methyl-5-phenylimidazol-4-one;(6S)-2-amino-6-[3-(2-methoxy-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile
• SMILES: CN1C(=O)[C@H](C2CC2)[C@@](C)(c2cc(-c3cc(Cl)cc(C#N)c3)cs2)N=C1N.COC[C@H]1CCCN1C(=O)c1cccc(CN2C(=O)C(C)(c3ccccc3)N=C2N)c1.COc1ncccc1-c1cccc([C@]2(C)CC(=O)N(C)C(N)=N2)c1.C[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cc(Cl)cc(C#N)c2)cs1.Cc1ccc(CCCC2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cc1
• InChI: InChI=1S/C27H28N4OS.C24H28N4O3.C20H19ClN4OS.C18H17ClN4OS.C18H20N4O2/c1-18-10-12-19(13-11-18)6-5-9-23-25(32)31(3)26(29)30-27(23,2)24-15-22(17-33-24)21-8-4-7-20(14-21)16-28;1-24(19-10-4-3-5-11-19)22(30)28(23(25)26-24)15-17-8-6-9-18(14-17)21(29)27-13-7-12-20(27)16-31-2;1-20(17(12-3-4-12)18(26)25(2)19(23)24-20)16-8-14(10-27-16)13-5-11(9-22)6-15(21)7-13;1-10-16(24)23(3)17(21)22-18(10,2)15-7-13(9-25-15)12-4-11(8-20)5-14(19)6-12;1-18(11-15(23)22(2)17(19)21-18)13-7-4-6-12(10-13)14-8-5-9-20-16(14)24-3/h4,7-8,10-15,17,23H,5-6,9H2,1-3H3,(H2,29,30);3-6,8-11,14,20H,7,12-13,15-16H2,1-2H3,(H2,25,26);5-8,10,12,17H,3-4H2,1-2H3,(H2,23,24);4-7,9-10H,1-3H3,(H2,21,22);4-10H,11H2,1-3H3,(H2,19,21)/t23?,27-;20-,24?;17-,20+;10-,18-;18-/m01000/s1
• InChIKey: LPWYENNLKLOVIT-DFQNGFSYSA-N
• XLogP: 17.44
• TPSA: 416.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1973.31
LogP ≤ 5	17.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(4-methylphenyl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-5-methyl-5-phenylimidazol-4-one;(6S)-2-amino-6-[3-(2-methoxy-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile?

The IUPAC name of 3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(4-methylphenyl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-5-methyl-5-phenylimidazol-4-one;(6S)-2-amino-6-[3-(2-methoxy-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile (CID 159422142) is 3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(4-methylphenyl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-5-methyl-5-phenylimidazol-4-one;(6S)-2-amino-6-[3-(2-methoxy-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile.

What is the SMILES notation for 3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(4-methylphenyl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-5-methyl-5-phenylimidazol-4-one;(6S)-2-amino-6-[3-(2-methoxy-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile?

The canonical SMILES for 3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(4-methylphenyl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-5-methyl-5-phenylimidazol-4-one;(6S)-2-amino-6-[3-(2-methoxy-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile is CN1C(=O)[C@H](C2CC2)[C@@](C)(c2cc(-c3cc(Cl)cc(C#N)c3)cs2)N=C1N.COC[C@H]1CCCN1C(=O)c1cccc(CN2C(=O)C(C)(c3ccccc3)N=C2N)c1.COc1ncccc1-c1cccc([C@]2(C)CC(=O)N(C)C(N)=N2)c1.C[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cc(Cl)cc(C#N)c2)cs1.Cc1ccc(CCCC2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cc1.

What is the InChIKey of 3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(4-methylphenyl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-5-methyl-5-phenylimidazol-4-one;(6S)-2-amino-6-[3-(2-methoxy-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile?

The InChIKey is LPWYENNLKLOVIT-DFQNGFSYSA-N. The full InChI is InChI=1S/C27H28N4OS.C24H28N4O3.C20H19ClN4OS.C18H17ClN4OS.C18H20N4O2/c1-18-10-12-19(13-11-18)6-5-9-23-25(32)31(3)26(29)30-27(23,2)24-15-22(17-33-24)21-8-4-7-20(14-21)16-28;1-24(19-10-4-3-5-11-19)22(30)28(23(25)26-24)15-17-8-6-9-18(14-17)21(29)27-13-7-12-20(27)16-31-2;1-20(17(12-3-4-12)18(26)25(2)19(23)24-20)16-8-14(10-27-16)13-5-11(9-22)6-15(21)7-13;1-10-16(24)23(3)17(21)22-18(10,2)15-7-13(9-25-15)12-4-11(8-20)5-14(19)6-12;1-18(11-15(23)22(2)17(19)21-18)13-7-4-6-12(10-13)14-8-5-9-20-16(14)24-3/h4,7-8,10-15,17,23H,5-6,9H2,1-3H3,(H2,29,30);3-6,8-11,14,20H,7,12-13,15-16H2,1-2H3,(H2,25,26);5-8,10,12,17H,3-4H2,1-2H3,(H2,23,24);4-7,9-10H,1-3H3,(H2,21,22);4-10H,11H2,1-3H3,(H2,19,21)/t23?,27-;20-,24?;17-,20+;10-,18-;18-/m01000/s1.

What are the key properties of 3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(4-methylphenyl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-5-methyl-5-phenylimidazol-4-one;(6S)-2-amino-6-[3-(2-methoxy-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile?

3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(4-methylphenyl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-5-methyl-5-phenylimidazol-4-one;(6S)-2-amino-6-[3-(2-methoxy-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile has a molecular weight of 1973.31 g/mol, XLogP of 17.44, 20 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(4-methylphenyl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-5-methyl-5-phenylimidazol-4-one;(6S)-2-amino-6-[3-(2-methoxy-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile is sourced from PubChem (CID 159422142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).