3-tert-butyl-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: 211235
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C(C)(C)C)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)C(C)(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C20H24N4O3/c1-20(2,3)24-18(26)14(17(25)22-19(24)27)16-15-12(9-10-23(16)4)11-7-5-6-8-13(11)21-15/h5-8,16,21,25H,9-10H2,1-4H3,(H,22,27)
• InChIKey: FXPRZMZRIVWHDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-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-tert-butyl-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: 164267145
• PubChem CID: 4837899

CALCULATED PROPERTIES

• Acid pKa: 7.2436295
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6018689
• LogD (pH = 7.4): 1.7219748
• Log P: 1.8979037
• Molar Refractivity: 112.3651 cm^3
• Polarizability: 40.408348 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds