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

• ChemBase ID: 208271
• Molecular Formular: C24H24N4O6
• Molecular Mass: 464.47056
• Monoisotopic Mass: 464.16958451
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cc(cc1)OC)O)OC
• InChI: InChI=1S/C24H24N4O6/c1-32-12-4-6-16-15(10-12)14-8-9-25-21(20(14)26-16)19-22(29)27-24(31)28(23(19)30)17-11-13(33-2)5-7-18(17)34-3/h4-7,10-11,21,25-26,29H,8-9H2,1-3H3,(H,27,31)
• InChIKey: HOEPXKXFPLXXRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264181
• PubChem CID: 4834190

CALCULATED PROPERTIES

• Acid pKa: 5.614544
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.09482678
• LogD (pH = 7.4): 0.29499424
• Log P: 0.36751774
• Molar Refractivity: 132.432 cm^3
• Polarizability: 48.35111 Å^3
• Polar Surface Area: 125.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds