6-(difluoromethyl)-5-methylpyrimidin-4-ol

• ChemBase ID: 804310
• Molecular Formular: C6H6F2N2O
• Molecular Mass: 160.1214464
• Monoisotopic Mass: 160.04481926
• SMILES: c1(c(ncnc1C(F)F)O)C
• Canonical SMILES: FC(c1ncnc(c1C)O)F
• InChI: InChI=1S/C6H6F2N2O/c1-3-4(5(7)8)9-2-10-6(3)11/h2,5H,1H3,(H,9,10,11)
• InChIKey: IAGAGDWNXQDYEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(difluoromethyl)-5-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-(difluoromethyl)-5-methylpyrimidin-4-ol
• Synonyms: 6-DIFLUOROMETHYL-4-HYDROXY-5-METHYLPYRIMIDINE

Database IDs

• CAS Number: 425394-85-0

CALCULATED PROPERTIES

• Acid pKa: 12.067208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.400093
• LogD (pH = 7.4): 1.4000839
• Log P: 1.4000932
• Molar Refractivity: 34.7882 cm^3
• Polarizability: 12.451913 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%