1-(4-chlorophenyl)-3-(2,5-dichloropyridine-3-carbonyl)urea

• ChemBase ID: 86746
• Molecular Formular: C13H8Cl3N3O2
• Molecular Mass: 344.58052
• Monoisotopic Mass: 342.96820955
• SMILES: N(C(=O)c1c(ncc(c1)Cl)Cl)C(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: O=C(NC(=O)c1cc(Cl)cnc1Cl)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C13H8Cl3N3O2/c14-7-1-3-9(4-2-7)18-13(21)19-12(20)10-5-8(15)6-17-11(10)16/h1-6H,(H2,18,19,20,21)
• InChIKey: BUENNWZRYVZRGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-(2,5-dichloropyridine-3-carbonyl)urea
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-(2,5-dichloropyridine-3-carbonyl)urea
• Synonyms: N-(4-chlorophenyl)-N'-[(2,5-dichloro-3-pyridyl)carbonyl]urea

Database IDs

• MDL Number: MFCD00221420
• PubChem SID: 162073862
• PubChem CID: 2800108

CALCULATED PROPERTIES

• Acid pKa: 6.7847953
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5130296
• LogD (pH = 7.4): 2.845189
• Log P: 3.5348322
• Molar Refractivity: 83.1529 cm^3
• Polarizability: 30.778786 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true