5-bromo-6-methyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 289442
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: Cc1c(Br)cnc(=O)[nH]1
• Canonical SMILES: Cc1c(Br)cnc(=O)[nH]1
• InChI: InChI=1S/C5H5BrN2O/c1-3-4(6)2-7-5(9)8-3/h2H,1H3,(H,7,8,9)
• InChIKey: NUWDZEOKVWGGTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 69849-34-9
• PubChem SID: 180674973
• PubChem CID: 20494278

CALCULATED PROPERTIES

• Acid pKa: 8.965162
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.38102806
• LogD (pH = 7.4): 0.3708436
• Log P: 0.38115987
• Molar Refractivity: 38.5072 cm^3
• Polarizability: 13.875775 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%