3-(2,5-dimethoxyphenyl)-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: 215505
• Molecular Formular: C25H26N4O5
• Molecular Mass: 462.49774
• Monoisotopic Mass: 462.19031995
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2c(c3c([nH]2)cccc3)CCN1CC)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1c(=O)[nH]c(c(c1=O)C1N(CC)CCc2c1[nH]c1c2cccc1)O)OC
• InChI: InChI=1S/C25H26N4O5/c1-4-28-12-11-16-15-7-5-6-8-17(15)26-21(16)22(28)20-23(30)27-25(32)29(24(20)31)18-13-14(33-2)9-10-19(18)34-3/h5-10,13,22,26,30H,4,11-12H2,1-3H3,(H,27,32)
• InChIKey: CGVHUDHOFJWBOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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: 164271415
• PubChem CID: 16406085

CALCULATED PROPERTIES

• Acid pKa: 5.6443977
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.079674
• LogD (pH = 7.4): 1.8124121
• Log P: 2.267763
• Molar Refractivity: 136.0121 cm^3
• Polarizability: 49.500023 Å^3
• Polar Surface Area: 107.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds