5-{[(4,6-dimethoxypyrimidin-5-yl)methyl]amino}-2-methoxyphenol

• ChemBase ID: 240168
• Molecular Formular: C14H17N3O4
• Molecular Mass: 291.30248
• Monoisotopic Mass: 291.12190604
• SMILES: c1(c(ncnc1OC)OC)CNc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)NCc1c(OC)ncnc1OC
• InChI: InChI=1S/C14H17N3O4/c1-19-12-5-4-9(6-11(12)18)15-7-10-13(20-2)16-8-17-14(10)21-3/h4-6,8,15,18H,7H2,1-3H3
• InChIKey: DQEYPOJSUPBOKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4,6-dimethoxypyrimidin-5-yl)methyl]amino}-2-methoxyphenol
• IUPAC Traditional name: 5-{[(4,6-dimethoxypyrimidin-5-yl)methyl]amino}-2-methoxyphenol
• Synonyms: 5-{[(4,6-dimethoxypyrimidin-5-yl)methyl]amino}-2-methoxyphenol

Database IDs

• MDL Number: MFCD13786200
• PubChem SID: 164296078
• PubChem CID: 43743759

CALCULATED PROPERTIES

• Acid pKa: 10.170732
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.6337197
• LogD (pH = 7.4): 1.6582557
• Log P: 1.6593226
• Molar Refractivity: 79.5262 cm^3
• Polarizability: 29.324078 Å^3
• Polar Surface Area: 85.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.358

Product Information

• Purity: 95%