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

• ChemBase ID: 214483
• Molecular Formular: C24H24N4O4
• Molecular Mass: 432.47176
• Monoisotopic Mass: 432.17975527
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1c(OCC)cccc1)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CCOc1ccccc1n1c(=O)[nH]c(c(c1=O)C1N(C)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C24H24N4O4/c1-3-32-18-11-7-6-10-17(18)28-23(30)19(22(29)26-24(28)31)21-20-15(12-13-27(21)2)14-8-4-5-9-16(14)25-20/h4-11,21,25,29H,3,12-13H2,1-2H3,(H,26,31)
• InChIKey: PVGVNPZGUPVJKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270393
• PubChem CID: 4967672

CALCULATED PROPERTIES

• Acid pKa: 6.8114843
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4055007
• LogD (pH = 7.4): 2.0805726
• Log P: 2.5780358
• Molar Refractivity: 129.5489 cm^3
• Polarizability: 46.978638 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds