2-chloro-6-methyl-N-[(phenylcarbamoyl)amino]pyrimidine-4-carboxamide

• ChemBase ID: 86684
• Molecular Formular: C13H12ClN5O2
• Molecular Mass: 305.71968
• Monoisotopic Mass: 305.06795233
• SMILES: n1c(nc(cc1C(=O)NNC(=O)Nc1ccccc1)C)Cl
• Canonical SMILES: O=C(Nc1ccccc1)NNC(=O)c1cc(C)nc(n1)Cl
• InChI: InChI=1S/C13H12ClN5O2/c1-8-7-10(17-12(14)15-8)11(20)18-19-13(21)16-9-5-3-2-4-6-9/h2-7H,1H3,(H,18,20)(H2,16,19,21)
• InChIKey: JCDSHURPWKQQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methyl-N-[(phenylcarbamoyl)amino]pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-chloro-6-methyl-N-[(phenylcarbamoyl)amino]pyrimidine-4-carboxamide
• Synonyms: N1-phenyl-2-[(2-chloro-6-methylpyrimidin-4-yl)carbonyl]hydrazine-1-carboxamide

Database IDs

• MDL Number: MFCD00221267
• PubChem SID: 162073800
• PubChem CID: 2799870

CALCULATED PROPERTIES

• Acid pKa: 11.216769
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6443955
• LogD (pH = 7.4): 1.6443374
• Log P: 1.6443962
• Molar Refractivity: 79.5165 cm^3
• Polarizability: 29.013119 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true