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

• ChemBase ID: 201913
• Molecular Formular: C23H22N4O4
• Molecular Mass: 418.44518
• Monoisotopic Mass: 418.1641052
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cccc3)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C23H22N4O4/c1-2-31-17-10-6-5-9-16(17)27-22(29)18(21(28)26-23(27)30)20-19-14(11-12-24-20)13-7-3-4-8-15(13)25-19/h3-10,20,24-25,28H,2,11-12H2,1H3,(H,26,30)
• InChIKey: QPWKSKUMOHGWKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257823
• PubChem CID: 3648527

CALCULATED PROPERTIES

• Acid pKa: 5.8877106
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.8614931
• LogD (pH = 7.4): 1.2349597
• Log P: 1.297259
• Molar Refractivity: 124.2542 cm^3
• Polarizability: 45.13748 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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