5-bromo-4-chloro-2,6-dimethoxypyrimidine

• ChemBase ID: 162800
• Molecular Formular: C6H6BrClN2O2
• Molecular Mass: 253.48104
• Monoisotopic Mass: 251.93011712
• SMILES: c1(c(nc(nc1Cl)OC)OC)Br
• Canonical SMILES: COc1nc(OC)c(c(n1)Cl)Br
• InChI: InChI=1S/C6H6BrClN2O2/c1-11-5-3(7)4(8)9-6(10-5)12-2/h1-2H3
• InChIKey: XQJBRHJTKOSSEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloro-2,6-dimethoxypyrimidine
• IUPAC Traditional name: 5-bromo-4-chloro-2,6-dimethoxypyrimidine
• Synonyms: 5-Bromo-4-chloro-2,6-dimethoxy-pyridine; 5-Bromo-4-chloro-2,6-dimethoxypyrimidine

Database IDs

• CAS Number: 42362-16-3
• PubChem SID: 162256935
• PubChem CID: 12226195

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.600611
• LogD (pH = 7.4): 2.600611
• Log P: 2.600611
• Molar Refractivity: 49.3971 cm^3
• Polarizability: 18.740566 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: Off-White Solid