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

• ChemBase ID: 208027
• Molecular Formular: C23H22N4O5
• Molecular Mass: 434.44458
• Monoisotopic Mass: 434.15901982
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)OC)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: COc1ccc(cc1)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cc(cc1)OC)O
• InChI: InChI=1S/C23H22N4O5/c1-31-13-5-3-12(4-6-13)27-22(29)18(21(28)26-23(27)30)20-19-15(9-10-24-20)16-11-14(32-2)7-8-17(16)25-19/h3-8,11,20,24-25,28H,9-10H2,1-2H3,(H,26,30)
• InChIKey: VRXZSLIWMTWQDR-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164263937
• PubChem CID: 4833909

CALCULATED PROPERTIES

• Acid pKa: 5.592727
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.24532574
• LogD (pH = 7.4): 0.43677422
• Log P: 0.5080959
• Molar Refractivity: 125.9688 cm^3
• Polarizability: 45.818924 Å^3
• Polar Surface Area: 115.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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