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

• ChemBase ID: 79213
• Molecular Formular: C17H11Cl4N5O
• Molecular Mass: 443.11414
• Monoisotopic Mass: 440.97177072
• SMILES: n1c(c(c(nc1Cl)Cl)Cl)Nc1cc(ccc1)NC(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)Nc1cccc(c1)Nc1nc(Cl)nc(c1Cl)Cl
• InChI: InChI=1S/C17H11Cl4N5O/c18-9-4-6-10(7-5-9)23-17(27)24-12-3-1-2-11(8-12)22-15-13(19)14(20)25-16(21)26-15/h1-8H,(H,22,25,26)(H2,23,24,27)
• InChIKey: PJRVVKMFUUNVLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00110830
• PubChem SID: 162043976
• PubChem CID: 2774841

CALCULATED PROPERTIES

• Acid pKa: 11.471129
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 6.170389
• LogD (pH = 7.4): 6.170355
• Log P: 6.1703897
• Molar Refractivity: 112.4911 cm^3
• Polarizability: 40.907593 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false