3-bromo-2-(4-methoxyphenyl)imidazo[1,2-a]pyrimidine

• ChemBase ID: 73504
• Molecular Formular: C13H10BrN3O
• Molecular Mass: 304.142
• Monoisotopic Mass: 303.00072396
• SMILES: n12c(nc(c1Br)c1ccc(cc1)OC)nccc2
• Canonical SMILES: COc1ccc(cc1)c1nc2n(c1Br)cccn2
• InChI: InChI=1S/C13H10BrN3O/c1-18-10-5-3-9(4-6-10)11-12(14)17-8-2-7-15-13(17)16-11/h2-8H,1H3
• InChIKey: UEGOTSZXKFZUFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-(4-methoxyphenyl)imidazo[1,2-a]pyrimidine
• IUPAC Traditional name: 3-bromo-2-(4-methoxyphenyl)imidazo[1,2-a]pyrimidine
• Synonyms: 3-Bromo-2-(4-methoxyphenyl)imidazo[1,2-a]pyrimidine

Database IDs

• CAS Number: 478043-89-9
• MDL Number: MFCD01815131
• PubChem SID: 162038423
• PubChem CID: 1477378

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1517532
• LogD (pH = 7.4): 2.1518068
• Log P: 2.1518075
• Molar Refractivity: 73.4218 cm^3
• Polarizability: 28.635817 Å^3
• Polar Surface Area: 39.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant