5-[(4S,5S)-2-amino-5-[4-(difluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile

C18H16F2N4OS — CID 89004975

About 5-[(4S,5S)-2-amino-5-[4-(difluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile

5-[(4S,5S)-2-amino-5-[4-(difluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile (PubChem CID 89004975) has the molecular formula C18H16F2N4OS and a molecular weight of 374.42 g/mol. Its IUPAC name is 5-[(4S,5S)-2-amino-5-[4-(difluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[(4S,5S)-2-amino-5-[4-(difluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile
• PubChem CID: 89004975
• Molecular Formula: C18H16F2N4OS
• Molecular Weight: 374.42 g/mol
• Exact Mass: 374.10
• IUPAC Name: 5-[(4S,5S)-2-amino-5-[4-(difluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile
• SMILES: CN1C(=O)[C@@H](c2ccc(C(F)F)cc2)[C@@](C)(c2ccc(C#N)s2)N=C1N
• InChI: InChI=1S/C18H16F2N4OS/c1-18(13-8-7-12(9-21)26-13)14(16(25)24(2)17(22)23-18)10-3-5-11(6-4-10)15(19)20/h3-8,14-15H,1-2H3,(H2,22,23)/t14-,18-/m1/s1
• InChIKey: QARUWRITICTOMV-RDTXWAMCSA-N
• XLogP: 3.34
• TPSA: 82.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.42
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(4S,5S)-2-amino-5-[4-(difluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile?

The IUPAC name of 5-[(4S,5S)-2-amino-5-[4-(difluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile (CID 89004975) is 5-[(4S,5S)-2-amino-5-[4-(difluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile.

What is the SMILES notation for 5-[(4S,5S)-2-amino-5-[4-(difluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile?

The canonical SMILES for 5-[(4S,5S)-2-amino-5-[4-(difluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile is CN1C(=O)[C@@H](c2ccc(C(F)F)cc2)[C@@](C)(c2ccc(C#N)s2)N=C1N.

What is the InChIKey of 5-[(4S,5S)-2-amino-5-[4-(difluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile?

The InChIKey is QARUWRITICTOMV-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H16F2N4OS/c1-18(13-8-7-12(9-21)26-13)14(16(25)24(2)17(22)23-18)10-3-5-11(6-4-10)15(19)20/h3-8,14-15H,1-2H3,(H2,22,23)/t14-,18-/m1/s1.

What are the key properties of 5-[(4S,5S)-2-amino-5-[4-(difluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile?

5-[(4S,5S)-2-amino-5-[4-(difluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile has a molecular weight of 374.42 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4S,5S)-2-amino-5-[4-(difluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 89004975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).