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

• ChemBase ID: 286725
• Molecular Formular: C6H5F3N2O
• Molecular Mass: 178.1119096
• Monoisotopic Mass: 178.03539745
• SMILES: Cc1nc(=O)cc(C(F)(F)F)[nH]1
• Canonical SMILES: FC(c1[nH]c(C)nc(=O)c1)(F)F
• InChI: InChI=1S/C6H5F3N2O/c1-3-10-4(6(7,8)9)2-5(12)11-3/h2H,1H3,(H,10,11,12)
• InChIKey: DBDRDWKBAGNHHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2836-44-4
• MDL Number: MFCD03265321
• PubChem SID: 180672256
• PubChem CID: 233901

CALCULATED PROPERTIES

• Acid pKa: 7.156163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.05836209
• LogD (pH = 7.4): -0.4270578
• Log P: -0.049726285
• Molar Refractivity: 35.6703 cm^3
• Polarizability: 12.424859 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%