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

• ChemBase ID: 84214
• Molecular Formular: C11H14Cl2N4O
• Molecular Mass: 289.16106
• Monoisotopic Mass: 288.05446645
• SMILES: n1c(cc(cc1Cl)NC(=O)NN1CCCCC1)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)NN1CCCCC1
• InChI: InChI=1S/C11H14Cl2N4O/c12-9-6-8(7-10(13)15-9)14-11(18)16-17-4-2-1-3-5-17/h6-7H,1-5H2,(H2,14,15,16,18)
• InChIKey: FXUKFAZSWYKGRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00124821
• PubChem SID: 162071330
• PubChem CID: 2781667

CALCULATED PROPERTIES

• Acid pKa: 11.907702
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0278065
• LogD (pH = 7.4): 2.0278292
• Log P: 2.0278425
• Molar Refractivity: 74.4084 cm^3
• Polarizability: 27.476248 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true