5-bromo-6-(trifluoromethyl)-4,5-dihydropyrimidin-4-one

• ChemBase ID: 292640
• Molecular Formular: C5H2BrF3N2O
• Molecular Mass: 242.9813896
• Monoisotopic Mass: 241.93025935
• SMILES: FC(F)(F)C1=NC=NC(=O)C1Br
• Canonical SMILES: BrC1C(=O)N=CN=C1C(F)(F)F
• InChI: InChI=1S/C5H2BrF3N2O/c6-2-3(5(7,8)9)10-1-11-4(2)12/h1-2H
• InChIKey: TUVJHEPXDUPRRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-(trifluoromethyl)-4,5-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-bromo-6-(trifluoromethyl)-5H-pyrimidin-4-one
• Synonyms: 5-Bromo-6-(trifluoromethyl)pyrimidin-4(1H)-one

Database IDs

• CAS Number: 126538-81-6
• PubChem SID: 180678171
• PubChem CID: 45025472

CALCULATED PROPERTIES

• Acid pKa: 5.334861
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9041755
• LogD (pH = 7.4): -0.7334685
• Log P: 1.2950455
• Molar Refractivity: 36.8336 cm^3
• Polarizability: 13.760117 Å^3
• Polar Surface Area: 41.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%