3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2,2,2-trifluoroethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C25H21F3N4OS — CID 89115769

About 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2,2,2-trifluoroethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2,2,2-trifluoroethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 89115769) has the molecular formula C25H21F3N4OS and a molecular weight of 482.53 g/mol. Its IUPAC name is 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2,2,2-trifluoroethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2,2,2-trifluoroethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
• PubChem CID: 89115769
• Molecular Formula: C25H21F3N4OS
• Molecular Weight: 482.53 g/mol
• Exact Mass: 482.14
• IUPAC Name: 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2,2,2-trifluoroethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
• SMILES: CN1C(=O)[C@H](c2ccc(CC(F)(F)F)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
• InChI: InChI=1S/C25H21F3N4OS/c1-24(20-11-19(14-34-20)18-5-3-4-16(10-18)13-29)21(22(33)32(2)23(30)31-24)17-8-6-15(7-9-17)12-25(26,27)28/h3-11,14,21H,12H2,1-2H3,(H2,30,31)/t21-,24+/m0/s1
• InChIKey: VUHJCNAJFXKBAN-XUZZJYLKSA-N
• XLogP: 5.18
• TPSA: 82.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.53
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2,2,2-trifluoroethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The IUPAC name of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2,2,2-trifluoroethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 89115769) is 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2,2,2-trifluoroethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

What is the SMILES notation for 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2,2,2-trifluoroethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The canonical SMILES for 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2,2,2-trifluoroethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)[C@H](c2ccc(CC(F)(F)F)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.

What is the InChIKey of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2,2,2-trifluoroethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The InChIKey is VUHJCNAJFXKBAN-XUZZJYLKSA-N. The full InChI is InChI=1S/C25H21F3N4OS/c1-24(20-11-19(14-34-20)18-5-3-4-16(10-18)13-29)21(22(33)32(2)23(30)31-24)17-8-6-15(7-9-17)12-25(26,27)28/h3-11,14,21H,12H2,1-2H3,(H2,30,31)/t21-,24+/m0/s1.

What are the key properties of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2,2,2-trifluoroethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2,2,2-trifluoroethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 482.53 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2,2,2-trifluoroethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 89115769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).