1-phenyl-3-{3-[(trichloropyrimidin-4-yl)amino]phenyl}urea

• ChemBase ID: 79210
• Molecular Formular: C17H12Cl3N5O
• Molecular Mass: 408.66908
• Monoisotopic Mass: 407.01074307
• SMILES: n1c(nc(c(c1Nc1cc(ccc1)NC(=O)Nc1ccccc1)Cl)Cl)Cl
• Canonical SMILES: O=C(Nc1ccccc1)Nc1cccc(c1)Nc1nc(Cl)nc(c1Cl)Cl
• InChI: InChI=1S/C17H12Cl3N5O/c18-13-14(19)24-16(20)25-15(13)21-11-7-4-8-12(9-11)23-17(26)22-10-5-2-1-3-6-10/h1-9H,(H,21,24,25)(H2,22,23,26)
• InChIKey: KAYKHEZNADWHTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-{3-[(trichloropyrimidin-4-yl)amino]phenyl}urea
• IUPAC Traditional name: 1-phenyl-3-{3-[(trichloropyrimidin-4-yl)amino]phenyl}urea
• Synonyms: N-phenyl-N'-{3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl}urea

Database IDs

• MDL Number: MFCD00110787
• PubChem SID: 162043973
• PubChem CID: 2774837

CALCULATED PROPERTIES

• Acid pKa: 11.481829
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.5663443
• LogD (pH = 7.4): 5.566311
• Log P: 5.566345
• Molar Refractivity: 107.6863 cm^3
• Polarizability: 38.979767 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false