4-N-(4-aminophenyl)-5-N-methyl-1H-imidazole-4,5-dicarboxamide

• ChemBase ID: 12760
• Molecular Formular: C12H13N5O2
• Molecular Mass: 259.26392
• Monoisotopic Mass: 259.10692468
• SMILES: c1(nc[nH]c1C(=O)NC)C(=O)Nc1ccc(cc1)N
• Canonical SMILES: CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(cc1)N
• InChI: InChI=1S/C12H13N5O2/c1-14-11(18)9-10(16-6-15-9)12(19)17-8-4-2-7(13)3-5-8/h2-6H,13H2,1H3,(H,14,18)(H,15,16)(H,17,19)
• InChIKey: CNIFNMYBLJUKQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N-(4-aminophenyl)-5-N-methyl-1H-imidazole-4,5-dicarboxamide
• IUPAC Traditional name: 4-N-(4-aminophenyl)-5-N-methyl-1H-imidazole-4,5-dicarboxamide
• Synonyms: 1H-Imidazole-4,5-dicarboxylic acid 4-[(4-amino-phenyl)-amide] 5-methylamide

Database IDs

• CAS Number: 436088-53-8
• MDL Number: MFCD03043527
• PubChem SID: 160976067
• PubChem CID: 839277

CALCULATED PROPERTIES

• Acid pKa: 7.000573
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.5206359
• LogD (pH = 7.4): -0.9486185
• Log P: -0.50209755
• Molar Refractivity: 72.7273 cm^3
• Polarizability: 25.63788 Å^3
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false