4-chloro-2-(methylsulfanyl)-6-{[3-(trifluoromethyl)phenyl]amino}pyrimidine-5-carbonitrile

• ChemBase ID: 96730
• Molecular Formular: C13H8ClF3N4S
• Molecular Mass: 344.7426296
• Monoisotopic Mass: 344.01102962
• SMILES: n1c(c(c(nc1SC)Cl)C#N)Nc1cc(ccc1)C(F)(F)F
• Canonical SMILES: N#Cc1c(Nc2cccc(c2)C(F)(F)F)nc(nc1Cl)SC
• InChI: InChI=1S/C13H8ClF3N4S/c1-22-12-20-10(14)9(6-18)11(21-12)19-8-4-2-3-7(5-8)13(15,16)17/h2-5H,1H3,(H,19,20,21)
• InChIKey: LVAKQOUNOWWWFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(methylsulfanyl)-6-{[3-(trifluoromethyl)phenyl]amino}pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-chloro-2-(methylsulfanyl)-6-{[3-(trifluoromethyl)phenyl]amino}pyrimidine-5-carbonitrile
• Synonyms: 4-Chloro-2-(methylthio)-6-[3-(trifluoromethyl)anilino]pyrimidine-5-carbonitrile

Database IDs

• MDL Number: MFCD00277641
• PubChem SID: 162083379
• PubChem CID: 737283

CALCULATED PROPERTIES

• Acid pKa: 13.485961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9492884
• LogD (pH = 7.4): 4.949288
• Log P: 4.9492884
• Molar Refractivity: 81.7883 cm^3
• Polarizability: 29.205086 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant