2-chloro-N-{[(4-chlorophenyl)carbamoyl]amino}-6-methylpyrimidine-4-carboxamide

• ChemBase ID: 86685
• Molecular Formular: C13H11Cl2N5O2
• Molecular Mass: 340.16474
• Monoisotopic Mass: 339.02897998
• SMILES: n1c(nc(cc1C(=O)NNC(=O)Nc1ccc(cc1)Cl)C)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)NNC(=O)c1cc(C)nc(n1)Cl
• InChI: InChI=1S/C13H11Cl2N5O2/c1-7-6-10(18-12(15)16-7)11(21)19-20-13(22)17-9-4-2-8(14)3-5-9/h2-6H,1H3,(H,19,21)(H2,17,20,22)
• InChIKey: ZDZMRLVYSMQVKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[(4-chlorophenyl)carbamoyl]amino}-6-methylpyrimidine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-{[(4-chlorophenyl)carbamoyl]amino}-6-methylpyrimidine-4-carboxamide
• Synonyms: N1-(4-chlorophenyl)-2-[(2-chloro-6-methylpyrimidin-4-yl)carbonyl]hydrazine-1-carboxamide

Database IDs

• MDL Number: MFCD00221268
• PubChem SID: 162073801
• PubChem CID: 2799873

CALCULATED PROPERTIES

• Acid pKa: 11.215881
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.24844
• LogD (pH = 7.4): 2.2483819
• Log P: 2.248441
• Molar Refractivity: 84.3213 cm^3
• Polarizability: 30.95258 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true