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

• ChemBase ID: 101683
• Molecular Formular: C5H3F3N2O
• Molecular Mass: 164.0853296
• Monoisotopic Mass: 164.01974739
• SMILES: c1([nH]c(=O)ccn1)C(F)(F)F
• Canonical SMILES: FC(c1nccc(=O)[nH]1)(F)F
• InChI: InChI=1S/C5H3F3N2O/c6-5(7,8)4-9-2-1-3(11)10-4/h1-2H,(H,9,10,11)
• InChIKey: PDCVDVCPQWFGAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(trifluoromethyl)-3H-pyrimidin-4-one
• Synonyms: 4-Hydroxy-2-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 1546-80-1
• MDL Number: MFCD00151833
• PubChem SID: 162086821
• PubChem CID: 243570

CALCULATED PROPERTIES

• Acid pKa: 7.1998744
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6156496
• LogD (pH = 7.4): 0.2828987
• Log P: 0.6232447
• Molar Refractivity: 30.3599 cm^3
• Polarizability: 10.682372 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%