6-methyl-2-(trifluoromethyl)-1,4-dihydropyrimidin-4-one

• ChemBase ID: 287657
• Molecular Formular: C6H5F3N2O
• Molecular Mass: 178.1119096
• Monoisotopic Mass: 178.03539745
• SMILES: Cc1cc(=O)nc([nH]1)C(F)(F)F
• Canonical SMILES: FC(c1[nH]c(C)cc(=O)n1)(F)F
• InChI: InChI=1S/C6H5F3N2O/c1-3-2-4(12)11-5(10-3)6(7,8)9/h2H,1H3,(H,10,11,12)
• InChIKey: UCULFLJNPKTZFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(trifluoromethyl)-1,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-methyl-2-(trifluoromethyl)-1H-pyrimidin-4-one
• Synonyms: 6-Methyl-2-trifluoromethylpyrimidin-4-ol

Database IDs

• CAS Number: 2557-79-1
• MDL Number: MFCD08436594
• PubChem SID: 180673188
• PubChem CID: 243571

CALCULATED PROPERTIES

• Acid pKa: 7.1125474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47477782
• LogD (pH = 7.4): 0.08481427
• Log P: 0.48431408
• Molar Refractivity: 35.979 cm^3
• Polarizability: 12.425211 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%