3-(2-ethoxyphenyl)-5-{2-ethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 215261
• Molecular Formular: C25H26N4O4
• Molecular Mass: 446.49834
• Monoisotopic Mass: 446.19540533
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1c(OCC)cccc1)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCOc1ccccc1n1c(=O)[nH]c(c(c1=O)C1N(CC)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C25H26N4O4/c1-3-28-14-13-16-15-9-5-6-10-17(15)26-21(16)22(28)20-23(30)27-25(32)29(24(20)31)18-11-7-8-12-19(18)33-4-2/h5-12,22,26,30H,3-4,13-14H2,1-2H3,(H,27,32)
• InChIKey: MAGGECIEHXTGGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethoxyphenyl)-5-{2-ethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 3-(2-ethoxyphenyl)-5-{2-ethyl-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-hydroxy-1H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164271171
• PubChem CID: 16405874

CALCULATED PROPERTIES

• Acid pKa: 5.728305
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6005247
• LogD (pH = 7.4): 2.4399197
• Log P: 2.8182247
• Molar Refractivity: 134.2975 cm^3
• Polarizability: 48.82022 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds