1-(2,6-dichloropyridin-4-yl)-3-dodecylurea

• ChemBase ID: 84219
• Molecular Formular: C18H29Cl2N3O
• Molecular Mass: 374.34836
• Monoisotopic Mass: 373.16876792
• SMILES: n1c(cc(cc1Cl)NC(=O)NCCCCCCCCCCCC)Cl
• Canonical SMILES: CCCCCCCCCCCCNC(=O)Nc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C18H29Cl2N3O/c1-2-3-4-5-6-7-8-9-10-11-12-21-18(24)22-15-13-16(19)23-17(20)14-15/h13-14H,2-12H2,1H3,(H2,21,22,23,24)
• InChIKey: RRMFOCOJOGMCGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00124829
• PubChem SID: 162071335
• PubChem CID: 2781676

CALCULATED PROPERTIES

• Acid pKa: 12.559768
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.4123063
• LogD (pH = 7.4): 6.4123034
• Log P: 6.4123063
• Molar Refractivity: 104.7513 cm^3
• Polarizability: 39.58231 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false