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

• ChemBase ID: 84250
• Molecular Formular: C13H10Cl2N4O
• Molecular Mass: 309.1507
• Monoisotopic Mass: 308.02316632
• SMILES: n1c(cc(cc1Cl)NC(=O)N/N=C/c1ccccc1)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)N/N=C/c1ccccc1
• InChI: InChI=1S/C13H10Cl2N4O/c14-11-6-10(7-12(15)18-11)17-13(20)19-16-8-9-4-2-1-3-5-9/h1-8H,(H2,17,18,19,20)
• InChIKey: HNRURGFZAPJZOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00124954
• PubChem SID: 162071366
• PubChem CID: 9582345

CALCULATED PROPERTIES

• Acid pKa: 11.060286
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.447426
• LogD (pH = 7.4): 3.4473443
• Log P: 3.4474306
• Molar Refractivity: 82.2721 cm^3
• Polarizability: 29.686903 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true