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

• ChemBase ID: 84265
• Molecular Formular: C14H9Cl4N3O2
• Molecular Mass: 393.05216
• Monoisotopic Mass: 390.94488726
• SMILES: N(C(=O)c1c(cc(nc1Cl)Cl)C)C(=O)Nc1c(cccc1Cl)Cl
• Canonical SMILES: O=C(NC(=O)c1c(C)cc(nc1Cl)Cl)Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H9Cl4N3O2/c1-6-5-9(17)19-12(18)10(6)13(22)21-14(23)20-11-7(15)3-2-4-8(11)16/h2-5H,1H3,(H2,20,21,22,23)
• InChIKey: IETFCTSUAMYNIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00124985
• PubChem SID: 162071381
• PubChem CID: 2781771

CALCULATED PROPERTIES

• Acid pKa: 6.8484936
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.8534455
• LogD (pH = 7.4): 4.2305546
• Log P: 4.8724756
• Molar Refractivity: 94.0602 cm^3
• Polarizability: 34.563797 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true