3-ethyl-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: 214661
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CC)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CCn1c(=O)[nH]c(c(c1=O)C1N(C)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C18H20N4O3/c1-3-22-17(24)13(16(23)20-18(22)25)15-14-11(8-9-21(15)2)10-6-4-5-7-12(10)19-14/h4-7,15,19,23H,3,8-9H2,1-2H3,(H,20,25)
• InChIKey: KUSYTUNNRNQHIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-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-ethyl-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: 164270571
• PubChem CID: 4968025

CALCULATED PROPERTIES

• Acid pKa: 7.230831
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.83236897
• LogD (pH = 7.4): 0.97603
• Log P: 1.1534581
• Molar Refractivity: 103.3081 cm^3
• Polarizability: 36.72645 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