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

• ChemBase ID: 209436
• Molecular Formular: C22H20N4O4
• Molecular Mass: 404.4186
• Monoisotopic Mass: 404.14845514
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)OC)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: COc1ccc(cc1)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C22H20N4O4/c1-30-13-8-6-12(7-9-13)26-21(28)17(20(27)25-22(26)29)19-18-15(10-11-23-19)14-4-2-3-5-16(14)24-18/h2-9,19,23-24,27H,10-11H2,1H3,(H,25,29)
• InChIKey: ZGYSTIMSSGRLDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265346
• PubChem CID: 4835506

CALCULATED PROPERTIES

• Acid pKa: 5.7532406
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.47025713
• LogD (pH = 7.4): 0.7553791
• Log P: 0.82259977
• Molar Refractivity: 119.5056 cm^3
• Polarizability: 43.29446 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