2-(chloromethyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 795941
• Molecular Formular: C6H4ClF3N2O
• Molecular Mass: 212.5569696
• Monoisotopic Mass: 211.9964251
• SMILES: c1c(=O)[nH]c(nc1C(F)(F)F)CCl
• Canonical SMILES: ClCc1nc(cc(=O)[nH]1)C(F)(F)F
• InChI: InChI=1S/C6H4ClF3N2O/c7-2-4-11-3(6(8,9)10)1-5(13)12-4/h1H,2H2,(H,11,12,13)
• InChIKey: NWBRQKOURFWXPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(chloromethyl)-6-(trifluoromethyl)-3H-pyrimidin-4-one
• Synonyms: 4(3H)-Pyrimidinone, 2-(chloromethyl)-6-(trifluoromethyl)-

Database IDs

• CAS Number: 1240596-45-5

CALCULATED PROPERTIES

• Acid pKa: 6.189072
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75779146
• LogD (pH = 7.4): 0.04713345
• Log P: 0.82862085
• Molar Refractivity: 40.6235 cm^3
• Polarizability: 14.404968 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%