5-(2-aminopyrimidin-4-yl)-4,7-dimethoxy-1-benzofuran-6-ol

• ChemBase ID: 220692
• Molecular Formular: C14H13N3O4
• Molecular Mass: 287.27072
• Monoisotopic Mass: 287.09060591
• SMILES: c1(c(c(c2c(c1OC)cco2)OC)O)c1nc(ncc1)N
• Canonical SMILES: COc1c(c2ccnc(n2)N)c(O)c(c2c1cco2)OC
• InChI: InChI=1S/C14H13N3O4/c1-19-11-7-4-6-21-12(7)13(20-2)10(18)9(11)8-3-5-16-14(15)17-8/h3-6,18H,1-2H3,(H2,15,16,17)
• InChIKey: OQLFNBGUDZMLNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-aminopyrimidin-4-yl)-4,7-dimethoxy-1-benzofuran-6-ol
• IUPAC Traditional name: 5-(2-aminopyrimidin-4-yl)-4,7-dimethoxy-1-benzofuran-6-ol

Database IDs

• PubChem SID: 164276602
• PubChem CID: 42648644

CALCULATED PROPERTIES

• Acid pKa: 7.360897
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4655001
• LogD (pH = 7.4): 1.1562338
• Log P: 1.4728868
• Molar Refractivity: 75.8813 cm^3
• Polarizability: 30.660421 Å^3
• Polar Surface Area: 103.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds