1-(4-chlorophenyl)-3-(2,6-dichloro-4-methylpyridine-3-carbonyl)urea

• ChemBase ID: 84261
• Molecular Formular: C14H10Cl3N3O2
• Molecular Mass: 358.6071
• Monoisotopic Mass: 356.98385962
• SMILES: N(C(=O)c1c(cc(nc1Cl)Cl)C)C(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: O=C(NC(=O)c1c(C)cc(nc1Cl)Cl)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C14H10Cl3N3O2/c1-7-6-10(16)19-12(17)11(7)13(21)20-14(22)18-9-4-2-8(15)3-5-9/h2-6H,1H3,(H2,18,20,21,22)
• InChIKey: DJXXGPXLUUEXAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-(2,6-dichloro-4-methylpyridine-3-carbonyl)urea
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-(2,6-dichloro-4-methylpyridine-3-carbonyl)urea
• Synonyms: N-(4-chlorophenyl)-N'-[(2,6-dichloro-4-methyl-3-pyridyl)carbonyl]urea

Database IDs

• MDL Number: MFCD00124982
• PubChem SID: 162071377
• PubChem CID: 592806

CALCULATED PROPERTIES

• Acid pKa: 6.9158316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2520857
• LogD (pH = 7.4): 3.6757483
• Log P: 4.2684307
• Molar Refractivity: 89.2554 cm^3
• Polarizability: 32.578304 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true