5-bromo-2,4-dimethoxy-6-methylpyrimidine

• ChemBase ID: 804338
• Molecular Formular: C7H9BrN2O2
• Molecular Mass: 233.06256
• Monoisotopic Mass: 231.98473954
• SMILES: c1(c(nc(nc1C)OC)OC)Br
• Canonical SMILES: COc1nc(OC)c(c(n1)C)Br
• InChI: InChI=1S/C7H9BrN2O2/c1-4-5(8)6(11-2)10-7(9-4)12-3/h1-3H3
• InChIKey: HLPQXHRLQNOZAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,4-dimethoxy-6-methylpyrimidine
• IUPAC Traditional name: 5-bromo-2,4-dimethoxy-6-methylpyrimidine
• Synonyms: 5-BROMO-2,4-DIMETHOXY-6-METHYLPYRIMIDINE

Database IDs

• CAS Number: 7752-70-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.907437
• LogD (pH = 7.4): 1.9077553
• Log P: 1.9077593
• Molar Refractivity: 48.1225 cm^3
• Polarizability: 18.382185 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%