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

• ChemBase ID: 68791
• Molecular Formular: C6H6BrClN2
• Molecular Mass: 221.48224
• Monoisotopic Mass: 219.94028788
• SMILES: c1(nc(c(c(n1)C)Br)C)Cl
• Canonical SMILES: Clc1nc(C)c(c(n1)C)Br
• InChI: InChI=1S/C6H6BrClN2/c1-3-5(7)4(2)10-6(8)9-3/h1-2H3
• InChIKey: MDZCNJHECVPINP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-4,6-dimethylpyrimidine
• IUPAC Traditional name: 5-bromo-2-chloro-4,6-dimethylpyrimidine
• Synonyms: 5-Bromo-2-chloro-4,6-dimethylpyrimidine

Database IDs

• CAS Number: 4786-72-5
• MDL Number: MFCD09881185
• PubChem SID: 162034521
• PubChem CID: 12501986

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9897776
• LogD (pH = 7.4): 1.9897788
• Log P: 1.9897788
• Molar Refractivity: 45.0267 cm^3
• Polarizability: 17.068115 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%