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

• ChemBase ID: 198928
• Molecular Formular: C22H20N4O4
• Molecular Mass: 404.4186
• Monoisotopic Mass: 404.14845514
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cccc3)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C22H20N4O4/c1-30-13-6-4-5-12(11-13)26-21(28)17(20(27)25-22(26)29)19-18-15(9-10-23-19)14-7-2-3-8-16(14)24-18/h2-8,11,19,23-24,27H,9-10H2,1H3,(H,25,29)
• InChIKey: CSLMAAAYLSBWRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254838
• PubChem CID: 3725542

CALCULATED PROPERTIES

• Acid pKa: 5.845142
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.49448568
• LogD (pH = 7.4): 0.8401414
• Log P: 0.90357745
• Molar Refractivity: 119.5056 cm^3
• Polarizability: 43.29525 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