3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidine

• ChemBase ID: 83200
• Molecular Formular: C8H8BrN3
• Molecular Mass: 226.07322
• Monoisotopic Mass: 224.99015927
• SMILES: n1c(cc(n2c1ncc2Br)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)ncc2Br
• InChI: InChI=1S/C8H8BrN3/c1-5-3-6(2)12-7(9)4-10-8(12)11-5/h3-4H,1-2H3
• InChIKey: KTHMAZMJLBMJCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidine
• IUPAC Traditional name: 3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidine
• Synonyms: 3-Bromo-5,7-dimethylimidazo[1,2-a]pyrimidine

Database IDs

• CAS Number: 6840-20-6
• MDL Number: MFCD09414730
• PubChem SID: 162070319
• PubChem CID: 15179744

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6068382
• LogD (pH = 7.4): 0.60732824
• Log P: 0.6073345
• Molar Refractivity: 51.9356 cm^3
• Polarizability: 18.84942 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant