5-bromo-4,6-dimethoxypyrimidine

• ChemBase ID: 293190
• Molecular Formular: C6H7BrN2O2
• Molecular Mass: 219.03598
• Monoisotopic Mass: 217.96908947
• SMILES: COc1c(Br)c(OC)ncn1
• Canonical SMILES: COc1ncnc(c1Br)OC
• InChI: InChI=1S/C6H7BrN2O2/c1-10-5-4(7)6(11-2)9-3-8-5/h3H,1-2H3
• InChIKey: XBALMYGYANOULM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4,6-dimethoxypyrimidine
• IUPAC Traditional name: 5-bromo-4,6-dimethoxypyrimidine
• Synonyms: 5-Bromo-4,6-dimethoxypyrimidine

Database IDs

• CAS Number: 4319-77-1
• MDL Number: MFCD00234193
• PubChem SID: 180678721
• PubChem CID: 557718

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6919687
• LogD (pH = 7.4): 1.6920594
• Log P: 1.6920606
• Molar Refractivity: 43.8985 cm^3
• Polarizability: 16.66096 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%