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

• ChemBase ID: 215501
• Molecular Formular: C27H30N4O5
• Molecular Mass: 490.5509
• Monoisotopic Mass: 490.22162008
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCc1cc(c(cc1)OC)OC)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)CCc1ccc(c(c1)OC)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C27H30N4O5/c1-4-30-13-12-18-17-7-5-6-8-19(17)28-23(18)24(30)22-25(32)29-27(34)31(26(22)33)14-11-16-9-10-20(35-2)21(15-16)36-3/h5-10,15,24,28,32H,4,11-14H2,1-3H3,(H,29,34)
• InChIKey: XPKTVUCYAJWAFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271411
• PubChem CID: 16406081

CALCULATED PROPERTIES

• Acid pKa: 5.9613514
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.3255348
• LogD (pH = 7.4): 2.4738371
• Log P: 2.6658673
• Molar Refractivity: 145.6021 cm^3
• Polarizability: 53.19865 Å^3
• Polar Surface Area: 107.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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