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

• ChemBase ID: 84260
• Molecular Formular: C13H16Cl2N4O2
• Molecular Mass: 331.19774
• Monoisotopic Mass: 330.06503113
• SMILES: N(C(=O)c1c(cc(nc1Cl)Cl)C)C(=O)NN1CCCCC1
• Canonical SMILES: O=C(NC(=O)c1c(C)cc(nc1Cl)Cl)NN1CCCCC1
• InChI: InChI=1S/C13H16Cl2N4O2/c1-8-7-9(14)16-11(15)10(8)12(20)17-13(21)18-19-5-3-2-4-6-19/h7H,2-6H2,1H3,(H2,17,18,20,21)
• InChIKey: SOIBBVLJRUGNCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00207231
• PubChem SID: 162071376
• PubChem CID: 2781763

CALCULATED PROPERTIES

• Acid pKa: 9.282901
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1426642
• LogD (pH = 7.4): 2.1372635
• Log P: 2.1428022
• Molar Refractivity: 83.2309 cm^3
• Polarizability: 31.016474 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true