1-benzyl-3-(2,6-dichloropyridin-4-yl)urea

• ChemBase ID: 84351
• Molecular Formular: C13H11Cl2N3O
• Molecular Mass: 296.15194
• Monoisotopic Mass: 295.02791735
• SMILES: n1c(cc(cc1Cl)NC(=O)NCc1ccccc1)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)NCc1ccccc1
• InChI: InChI=1S/C13H11Cl2N3O/c14-11-6-10(7-12(15)18-11)17-13(19)16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,16,17,18,19)
• InChIKey: JLXRRWJXNAJLPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(2,6-dichloropyridin-4-yl)urea
• IUPAC Traditional name: 1-benzyl-3-(2,6-dichloropyridin-4-yl)urea
• Synonyms: N-benzyl-N'-(2,6-dichloro-4-pyridyl)urea

Database IDs

• MDL Number: MFCD00125099
• PubChem SID: 162071467
• PubChem CID: 562976

CALCULATED PROPERTIES

• Acid pKa: 12.532485
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.256331
• LogD (pH = 7.4): 3.256328
• Log P: 3.2563312
• Molar Refractivity: 78.6823 cm^3
• Polarizability: 28.947842 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true