4-methyl-N-{3-[(trichloropyrimidin-4-yl)amino]phenyl}benzamide

• ChemBase ID: 79209
• Molecular Formular: C18H13Cl3N4O
• Molecular Mass: 407.68102
• Monoisotopic Mass: 406.0154941
• SMILES: n1c(nc(c(c1Nc1cc(ccc1)NC(=O)c1ccc(cc1)C)Cl)Cl)Cl
• Canonical SMILES: Cc1ccc(cc1)C(=O)Nc1cccc(c1)Nc1nc(Cl)nc(c1Cl)Cl
• InChI: InChI=1S/C18H13Cl3N4O/c1-10-5-7-11(8-6-10)17(26)23-13-4-2-3-12(9-13)22-16-14(19)15(20)24-18(21)25-16/h2-9H,1H3,(H,23,26)(H,22,24,25)
• InChIKey: WFGBWWAKUBOYDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{3-[(trichloropyrimidin-4-yl)amino]phenyl}benzamide
• IUPAC Traditional name: 4-methyl-N-{3-[(trichloropyrimidin-4-yl)amino]phenyl}benzamide
• Synonyms: N1-{3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl}-4-methylbenzamide

Database IDs

• MDL Number: MFCD00108778
• PubChem SID: 162043972
• PubChem CID: 2774836

CALCULATED PROPERTIES

• Acid pKa: 12.575809
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.026242
• LogD (pH = 7.4): 6.026239
• Log P: 6.026242
• Molar Refractivity: 108.2662 cm^3
• Polarizability: 39.56948 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false