3-(2-ethoxyphenyl)-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: 207945
• Molecular Formular: C24H24N4O5
• Molecular Mass: 448.47116
• Monoisotopic Mass: 448.17466989
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cc(cc1)OC)O
• InChI: InChI=1S/C24H24N4O5/c1-3-33-18-7-5-4-6-17(18)28-23(30)19(22(29)27-24(28)31)21-20-14(10-11-25-21)15-12-13(32-2)8-9-16(15)26-20/h4-9,12,21,25-26,29H,3,10-11H2,1-2H3,(H,27,31)
• InChIKey: VECJQAXMDOPELG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethoxyphenyl)-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-(2-ethoxyphenyl)-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: 164263855
• PubChem CID: 4833833

CALCULATED PROPERTIES

• Acid pKa: 5.7238507
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.6428078
• LogD (pH = 7.4): 0.9092263
• Log P: 0.9774094
• Molar Refractivity: 130.7174 cm^3
• Polarizability: 47.66021 Å^3
• Polar Surface Area: 115.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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