2-(4-nitrophenyl)imidazo[1,2-a]pyrimidine

• ChemBase ID: 179903
• Molecular Formular: C12H8N4O2
• Molecular Mass: 240.21752
• Monoisotopic Mass: 240.06472552
• SMILES: c1cn2cc(nc2nc1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1cn2c(n1)nccc2
• InChI: InChI=1S/C12H8N4O2/c17-16(18)10-4-2-9(3-5-10)11-8-15-7-1-6-13-12(15)14-11/h1-8H
• InChIKey: VUTPRDYSRJDBRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)imidazo[1,2-a]pyrimidine
• IUPAC Traditional name: 2-(4-nitrophenyl)imidazo[1,2-a]pyrimidine

Database IDs

• CAS Number: 28266-96-8
• PubChem SID: 164235813
• PubChem CID: 617618

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7797378
• LogD (pH = 7.4): 1.780347
• Log P: 1.7803547
• Molar Refractivity: 66.8785 cm^3
• Polarizability: 25.213816 Å^3
• Polar Surface Area: 76.01 Å^2
• Lipinski's Rule of Five: true
• Rotatable Bonds: 2