1,3-bis(6-methoxypyridin-3-yl)urea

• ChemBase ID: 263152
• Molecular Formular: C13H14N4O3
• Molecular Mass: 274.27526
• Monoisotopic Mass: 274.10659033
• SMILES: C(=O)(Nc1cnc(cc1)OC)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)Nc1ccc(nc1)OC
• InChI: InChI=1S/C13H14N4O3/c1-19-11-5-3-9(7-14-11)16-13(18)17-10-4-6-12(20-2)15-8-10/h3-8H,1-2H3,(H2,16,17,18)
• InChIKey: METHMZMGUXPQOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(6-methoxypyridin-3-yl)urea
• IUPAC Traditional name: 1,3-bis(6-methoxypyridin-3-yl)urea
• Synonyms: 1,3-bis(6-methoxypyridin-3-yl)urea

Database IDs

• MDL Number: MFCD06386730
• PubChem SID: 164319062
• PubChem CID: 2517850

CALCULATED PROPERTIES

• Acid pKa: 10.870442
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5566121
• LogD (pH = 7.4): 1.5567398
• Log P: 1.5568829
• Molar Refractivity: 75.2924 cm^3
• Polarizability: 27.378191 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 2.927

Product Information

• Purity: 95%