3-(2,5-dimethoxyphenyl)-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: 212289
• Molecular Formular: C24H24N4O5
• Molecular Mass: 448.47116
• Monoisotopic Mass: 448.17466989
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2c(c3c([nH]2)cccc3)CCN1C)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1c(=O)[nH]c(c(c1=O)C1N(C)CCc2c1[nH]c1c2cccc1)O)OC
• InChI: InChI=1S/C24H24N4O5/c1-27-11-10-15-14-6-4-5-7-16(14)25-20(15)21(27)19-22(29)26-24(31)28(23(19)30)17-12-13(32-2)8-9-18(17)33-3/h4-9,12,21,25,29H,10-11H2,1-3H3,(H,26,31)
• InChIKey: FNNWFZZTVZNUPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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: 164268199
• PubChem CID: 4964566

CALCULATED PROPERTIES

• Acid pKa: 5.527008
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8813411
• LogD (pH = 7.4): 1.448318
• Log P: 2.0248466
• Molar Refractivity: 131.2635 cm^3
• Polarizability: 47.66047 Å^3
• Polar Surface Area: 107.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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