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

• ChemBase ID: 210756
• Molecular Formular: C23H22N4O5
• Molecular Mass: 434.44458
• Monoisotopic Mass: 434.15901982
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cccc3)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O)OC
• InChI: InChI=1S/C23H22N4O5/c1-31-12-7-8-17(32-2)16(11-12)27-22(29)18(21(28)26-23(27)30)20-19-14(9-10-24-20)13-5-3-4-6-15(13)25-19/h3-8,11,20,24-25,28H,9-10H2,1-2H3,(H,26,30)
• InChIKey: CCYQHEZAHSACIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266666
• PubChem CID: 4836994

CALCULATED PROPERTIES

• Acid pKa: 5.7650185
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.3158503
• LogD (pH = 7.4): 0.6045701
• Log P: 0.67345184
• Molar Refractivity: 125.9688 cm^3
• Polarizability: 45.821472 Å^3
• Polar Surface Area: 115.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds