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

• ChemBase ID: 293274
• Molecular Formular: C6H5F3N2O2
• Molecular Mass: 194.1113096
• Monoisotopic Mass: 194.03031207
• SMILES: O=c1[nH]c(OC)nc(C(F)(F)F)c1
• Canonical SMILES: COc1nc(cc(=O)[nH]1)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2O2/c1-13-5-10-3(6(7,8)9)2-4(12)11-5/h2H,1H3,(H,10,11,12)
• InChIKey: ILOOCRYHYUMTKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175354-56-0
• PubChem SID: 180678805
• PubChem CID: 10631644

CALCULATED PROPERTIES

• Acid pKa: 6.1919527
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8070946
• LogD (pH = 7.4): 0.09685826
• Log P: 0.8775015
• Molar Refractivity: 37.7628 cm^3
• Polarizability: 13.239364 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%