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

• ChemBase ID: 209064
• Molecular Formular: C22H20N4O4
• Molecular Mass: 404.4186
• Monoisotopic Mass: 404.14845514
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccccc1)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)c1ccccc1
• InChI: InChI=1S/C22H20N4O4/c1-30-13-7-8-16-15(11-13)14-9-10-23-19(18(14)24-16)17-20(27)25-22(29)26(21(17)28)12-5-3-2-4-6-12/h2-8,11,19,23-24,27H,9-10H2,1H3,(H,25,29)
• InChIKey: ZFYUOOUWMOVJTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264974
• PubChem CID: 4835111

CALCULATED PROPERTIES

• Acid pKa: 5.7546206
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.4523612
• LogD (pH = 7.4): 0.7432768
• Log P: 0.8075545
• Molar Refractivity: 119.5056 cm^3
• Polarizability: 43.294617 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