(4S)-4-[4-cyano-2-(cyclobutylmethylsulfonyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile

C26H23F3N4O3S — CID 66601917

About (4S)-4-[4-cyano-2-(cyclobutylmethylsulfonyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile

(4S)-4-[4-cyano-2-(cyclobutylmethylsulfonyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile (PubChem CID 66601917) has the molecular formula C26H23F3N4O3S and a molecular weight of 528.56 g/mol. Its IUPAC name is (4S)-4-[4-cyano-2-(cyclobutylmethylsulfonyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: (4S)-4-[4-cyano-2-(cyclobutylmethylsulfonyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
• PubChem CID: 66601917
• Molecular Formula: C26H23F3N4O3S
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.14
• IUPAC Name: (4S)-4-[4-cyano-2-(cyclobutylmethylsulfonyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
• SMILES: CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(=O)(=O)CC2CCC2)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H23F3N4O3S/c1-16-22(14-31)24(32(2)25(34)33(16)20-8-4-7-19(12-20)26(27,28)29)21-10-9-18(13-30)11-23(21)37(35,36)15-17-5-3-6-17/h4,7-12,17,24H,3,5-6,15H2,1-2H3/t24-/m1/s1
• InChIKey: DTXZXKOISMYPRZ-XMMPIXPASA-N
• XLogP: 5.56
• TPSA: 105.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-cyano-2-(cyclobutylmethylsulfonyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile?

The IUPAC name of (4S)-4-[4-cyano-2-(cyclobutylmethylsulfonyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile (CID 66601917) is (4S)-4-[4-cyano-2-(cyclobutylmethylsulfonyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile.

What is the SMILES notation for (4S)-4-[4-cyano-2-(cyclobutylmethylsulfonyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile?

The canonical SMILES for (4S)-4-[4-cyano-2-(cyclobutylmethylsulfonyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile is CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(=O)(=O)CC2CCC2)N(C)C(=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of (4S)-4-[4-cyano-2-(cyclobutylmethylsulfonyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile?

The InChIKey is DTXZXKOISMYPRZ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23F3N4O3S/c1-16-22(14-31)24(32(2)25(34)33(16)20-8-4-7-19(12-20)26(27,28)29)21-10-9-18(13-30)11-23(21)37(35,36)15-17-5-3-6-17/h4,7-12,17,24H,3,5-6,15H2,1-2H3/t24-/m1/s1.

What are the key properties of (4S)-4-[4-cyano-2-(cyclobutylmethylsulfonyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile?

(4S)-4-[4-cyano-2-(cyclobutylmethylsulfonyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile has a molecular weight of 528.56 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[4-cyano-2-(cyclobutylmethylsulfonyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 66601917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).