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

• ChemBase ID: 214887
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CC)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)CC
• InChI: InChI=1S/C18H20N4O4/c1-3-22-17(24)13(16(23)21-18(22)25)15-14-10(6-7-19-15)11-8-9(26-2)4-5-12(11)20-14/h4-5,8,15,19-20,23H,3,6-7H2,1-2H3,(H,21,25)
• InChIKey: INQLFKGBUMGETM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270797
• PubChem CID: 16405551

CALCULATED PROPERTIES

• Acid pKa: 6.1052427
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.7734087
• LogD (pH = 7.4): -0.2253277
• Log P: -0.18372062
• Molar Refractivity: 104.4766 cm^3
• Polarizability: 37.413773 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds