5-bromo-6-(trifluoromethyl)-1,2-dihydropyrimidin-2-one

• ChemBase ID: 292641
• Molecular Formular: C5H2BrF3N2O
• Molecular Mass: 242.9813896
• Monoisotopic Mass: 241.93025935
• SMILES: FC(F)(F)c1c(Br)cnc(=O)[nH]1
• Canonical SMILES: FC(c1[nH]c(=O)ncc1Br)(F)F
• InChI: InChI=1S/C5H2BrF3N2O/c6-2-1-10-4(12)11-3(2)5(7,8)9/h1H,(H,10,11,12)
• InChIKey: MWZXTICAJCNCLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-(trifluoromethyl)-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 5-bromo-4-(trifluoromethyl)-3H-pyrimidin-2-one
• Synonyms: 5-Bromo-4-(trifluoromethyl)pyrimidin-2(1H)-one

Database IDs

• CAS Number: 785777-90-4
• PubChem SID: 180678172
• PubChem CID: 11817374

CALCULATED PROPERTIES

• Acid pKa: 5.3854685
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.67750067
• LogD (pH = 7.4): 0.06767482
• Log P: 0.97944814
• Molar Refractivity: 39.2087 cm^3
• Polarizability: 13.896339 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%