3-[5-[(4S,5S)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]phenyl]propanenitrile;benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate

C96H88N20O6S4 — CID 160545142

About 3-[5-[(4S,5S)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]phenyl]propanenitrile;benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate

3-[5-[(4S,5S)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]phenyl]propanenitrile;benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 160545142) has the molecular formula C96H88N20O6S4 and a molecular weight of 1746.16 g/mol. Its IUPAC name is 3-[5-[(4S,5S)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]phenyl]propanenitrile;benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-[5-[(4S,5S)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]phenyl]propanenitrile;benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate
• PubChem CID: 160545142
• Molecular Formula: C96H88N20O6S4
• Molecular Weight: 1746.16 g/mol
• Exact Mass: 1744.61
• IUPAC Name: 3-[5-[(4S,5S)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]phenyl]propanenitrile;benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate
• SMILES: CN1C(=O)C[C@@](C)(c2cc(-c3cccc(CCC#N)c3)cs2)N=C1N.CN1C(=O)[C@@H](C2CCN(C(=O)OCc3ccccc3)CC2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@@H](c2ccc(C#N)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C#N)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
• InChI: InChI=1S/C29H30N6O3S.2C24H19N5OS.C19H20N4OS/c1-29(24-13-23(18-39-24)22-12-20(14-30)15-32-16-22)25(26(36)34(2)27(31)33-29)21-8-10-35(11-9-21)28(37)38-17-19-6-4-3-5-7-19;2*1-24(20-11-19(14-31-20)18-5-3-4-16(10-18)13-26)21(22(30)29(2)23(27)28-24)17-8-6-15(12-25)7-9-17;1-19(11-17(24)23(2)18(21)22-19)16-10-15(12-25-16)14-7-3-5-13(9-14)6-4-8-20/h3-7,12-13,15-16,18,21,25H,8-11,17H2,1-2H3,(H2,31,33);2*3-11,14,21H,1-2H3,(H2,27,28);3,5,7,9-10,12H,4,6,11H2,1-2H3,(H2,21,22)/t25-,29-;21-,24+;21-,24-;19-/m1010/s1
• InChIKey: QXIAOOZHYTVOKZ-QBAYJGDPSA-N
• XLogP: 15.50
• TPSA: 419.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1746.16
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5S)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]phenyl]propanenitrile;benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?

The IUPAC name of 3-[5-[(4S,5S)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]phenyl]propanenitrile;benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate (CID 160545142) is 3-[5-[(4S,5S)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]phenyl]propanenitrile;benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for 3-[5-[(4S,5S)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]phenyl]propanenitrile;benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?

The canonical SMILES for 3-[5-[(4S,5S)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]phenyl]propanenitrile;benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate is CN1C(=O)C[C@@](C)(c2cc(-c3cccc(CCC#N)c3)cs2)N=C1N.CN1C(=O)[C@@H](C2CCN(C(=O)OCc3ccccc3)CC2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@@H](c2ccc(C#N)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C#N)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.

What is the InChIKey of 3-[5-[(4S,5S)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]phenyl]propanenitrile;benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?

The InChIKey is QXIAOOZHYTVOKZ-QBAYJGDPSA-N. The full InChI is InChI=1S/C29H30N6O3S.2C24H19N5OS.C19H20N4OS/c1-29(24-13-23(18-39-24)22-12-20(14-30)15-32-16-22)25(26(36)34(2)27(31)33-29)21-8-10-35(11-9-21)28(37)38-17-19-6-4-3-5-7-19;2*1-24(20-11-19(14-31-20)18-5-3-4-16(10-18)13-26)21(22(30)29(2)23(27)28-24)17-8-6-15(12-25)7-9-17;1-19(11-17(24)23(2)18(21)22-19)16-10-15(12-25-16)14-7-3-5-13(9-14)6-4-8-20/h3-7,12-13,15-16,18,21,25H,8-11,17H2,1-2H3,(H2,31,33);2*3-11,14,21H,1-2H3,(H2,27,28);3,5,7,9-10,12H,4,6,11H2,1-2H3,(H2,21,22)/t25-,29-;21-,24+;21-,24-;19-/m1010/s1.

What are the key properties of 3-[5-[(4S,5S)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]phenyl]propanenitrile;benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?

3-[5-[(4S,5S)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]phenyl]propanenitrile;benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 1746.16 g/mol, XLogP of 15.50, 15 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4S,5S)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]phenyl]propanenitrile;benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 160545142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).