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

• ChemBase ID: 215035
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)C)[nH]c1c2cccc1
• InChI: InChI=1S/C18H20N4O3/c1-3-22-9-8-11-10-6-4-5-7-12(10)19-14(11)15(22)13-16(23)20-18(25)21(2)17(13)24/h4-7,15,19,23H,3,8-9H2,1-2H3,(H,20,25)
• InChIKey: NFKFPXUISXQNEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270945
• PubChem CID: 16405684

CALCULATED PROPERTIES

• Acid pKa: 7.3359065
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.59840494
• LogD (pH = 7.4): 0.9302857
• Log P: 1.0752856
• Molar Refractivity: 103.3081 cm^3
• Polarizability: 36.726448 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds