6-hydroxy-3-(2-methoxyphenyl)-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: 213203
• Molecular Formular: C23H22N4O4
• Molecular Mass: 418.44518
• Monoisotopic Mass: 418.1641052
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1c(OC)cccc1)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: COc1ccccc1n1c(=O)[nH]c(c(c1=O)C1N(C)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C23H22N4O4/c1-26-12-11-14-13-7-3-4-8-15(13)24-19(14)20(26)18-21(28)25-23(30)27(22(18)29)16-9-5-6-10-17(16)31-2/h3-10,20,24,28H,11-12H2,1-2H3,(H,25,30)
• InChIKey: OUQZQSNNIGHABI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269113
• PubChem CID: 4966795

CALCULATED PROPERTIES

• Acid pKa: 6.7967134
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0399804
• LogD (pH = 7.4): 1.6944966
• Log P: 2.2064135
• Molar Refractivity: 124.8003 cm^3
• Polarizability: 45.137604 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds