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

• ChemBase ID: 86505
• Molecular Formular: C10H13Cl2N3O3
• Molecular Mass: 294.13452
• Monoisotopic Mass: 293.03339665
• SMILES: n1c(cc(cc1Cl)NC(=O)NCC(OC)OC)Cl
• Canonical SMILES: COC(CNC(=O)Nc1cc(Cl)nc(c1)Cl)OC
• InChI: InChI=1S/C10H13Cl2N3O3/c1-17-9(18-2)5-13-10(16)14-6-3-7(11)15-8(12)4-6/h3-4,9H,5H2,1-2H3,(H2,13,14,15,16)
• InChIKey: XLHLLLVBHFUFSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02090441
• PubChem SID: 162073621
• PubChem CID: 2799136

CALCULATED PROPERTIES

• Acid pKa: 12.533908
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.763785
• LogD (pH = 7.4): 1.763782
• Log P: 1.763785
• Molar Refractivity: 70.8943 cm^3
• Polarizability: 26.429878 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true