5-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-4-ol

• ChemBase ID: 804302
• Molecular Formular: C6H4ClF3N2O
• Molecular Mass: 212.5569696
• Monoisotopic Mass: 211.9964251
• SMILES: c1(c(nc(nc1C(F)(F)F)C)O)Cl
• Canonical SMILES: Cc1nc(O)c(c(n1)C(F)(F)F)Cl
• InChI: InChI=1S/C6H4ClF3N2O/c1-2-11-4(6(8,9)10)3(7)5(13)12-2/h1H3,(H,11,12,13)
• InChIKey: KSEADAIRTMVYRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-4-ol
• Synonyms: 5-CHLORO-4-HYDROXY-2-METHYL-6-TRIFLUOROMETHYL-PYRIMIDINE

Database IDs

• CAS Number: 425394-36-1

CALCULATED PROPERTIES

• Acid pKa: 10.364675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7312665
• LogD (pH = 7.4): 2.7308145
• Log P: 2.7312722
• Molar Refractivity: 40.0476 cm^3
• Polarizability: 14.485934 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%