1-[(3,5-dichlorophenyl)amino]-3-(2,6-dichloropyridin-4-yl)urea

• ChemBase ID: 84296
• Molecular Formular: C12H8Cl4N4O
• Molecular Mass: 366.03012
• Monoisotopic Mass: 363.94522162
• SMILES: n1c(cc(cc1Cl)NC(=O)NNc1cc(cc(c1)Cl)Cl)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)NNc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C12H8Cl4N4O/c13-6-1-7(14)3-9(2-6)19-20-12(21)17-8-4-10(15)18-11(16)5-8/h1-5,19H,(H2,17,18,20,21)
• InChIKey: PTURZCZJZUKOJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dichlorophenyl)amino]-3-(2,6-dichloropyridin-4-yl)urea
• IUPAC Traditional name: 1-[(3,5-dichlorophenyl)amino]-3-(2,6-dichloropyridin-4-yl)urea
• Synonyms: N1-(2,6-dichloro-4-pyridyl)-2-(3,5-dichlorophenyl)hydrazine-1-carboxamide

Database IDs

• MDL Number: MFCD00125025
• PubChem SID: 162071412
• PubChem CID: 2781839

CALCULATED PROPERTIES

• Acid pKa: 11.891056
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.618474
• LogD (pH = 7.4): 4.618461
• Log P: 4.6184745
• Molar Refractivity: 88.4632 cm^3
• Polarizability: 32.170273 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true