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

• ChemBase ID: 213635
• 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)cccc3)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C24H24N4O6/c1-32-16-10-12(11-17(33-2)21(16)34-3)28-23(30)18(22(29)27-24(28)31)20-19-14(8-9-25-20)13-6-4-5-7-15(13)26-19/h4-7,10-11,20,25-26,29H,8-9H2,1-3H3,(H,27,31)
• InChIKey: HBLVQWDMEANEJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269545
• PubChem CID: 4868667

CALCULATED PROPERTIES

• Acid pKa: 5.629935
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.11757597
• LogD (pH = 7.4): 0.32113352
• Log P: 0.39626044
• Molar Refractivity: 132.432 cm^3
• Polarizability: 48.354008 Å^3
• Polar Surface Area: 125.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds