5-bromo-4-methoxy-6-methylpyrimidin-2-amine

• ChemBase ID: 804335
• Molecular Formular: C6H8BrN3O
• Molecular Mass: 218.05122
• Monoisotopic Mass: 216.98507389
• SMILES: c1(c(nc(nc1C)N)OC)Br
• Canonical SMILES: COc1nc(N)nc(c1Br)C
• InChI: InChI=1S/C6H8BrN3O/c1-3-4(7)5(11-2)10-6(8)9-3/h1-2H3,(H2,8,9,10)
• InChIKey: IMSWQXXKVNQRJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methoxy-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-4-methoxy-6-methylpyrimidin-2-amine
• Synonyms: 5-BROMO-4-METHOXY-6-METHYLPYRIMIDIN-2-AMINE

Database IDs

• CAS Number: 7749-55-5

CALCULATED PROPERTIES

• Acid pKa: 16.204538
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1316926
• LogD (pH = 7.4): 1.2350101
• Log P: 1.2365046
• Molar Refractivity: 46.3597 cm^3
• Polarizability: 16.988203 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%