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

• ChemBase ID: 84352
• Molecular Formular: C14H13Cl2N3O
• Molecular Mass: 310.17852
• Monoisotopic Mass: 309.04356741
• SMILES: n1c(cc(cc1Cl)NC(=O)NCCc1ccccc1)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)NCCc1ccccc1
• InChI: InChI=1S/C14H13Cl2N3O/c15-12-8-11(9-13(16)19-12)18-14(20)17-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,17,18,19,20)
• InChIKey: SZHVZCICXYSISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00125100
• PubChem SID: 162071468
• PubChem CID: 2781941

CALCULATED PROPERTIES

• Acid pKa: 12.558102
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5449922
• LogD (pH = 7.4): 3.5449893
• Log P: 3.5449922
• Molar Refractivity: 83.4373 cm^3
• Polarizability: 30.78207 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true