3-(2,5-dimethylphenyl)-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: 210199
• Molecular Formular: C24H24N4O4
• Molecular Mass: 432.47176
• Monoisotopic Mass: 432.17975527
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC)c1c(ccc(c1)C)C
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)c1cc(C)ccc1C
• InChI: InChI=1S/C24H24N4O4/c1-12-4-5-13(2)18(10-12)28-23(30)19(22(29)27-24(28)31)21-20-15(8-9-25-21)16-11-14(32-3)6-7-17(16)26-20/h4-7,10-11,21,25-26,29H,8-9H2,1-3H3,(H,27,31)
• InChIKey: DYJMVMDMLFIWED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-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: 164266109
• PubChem CID: 4836360

CALCULATED PROPERTIES

• Acid pKa: 5.8629622
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.5070019
• LogD (pH = 7.4): 1.866585
• Log P: 1.9280195
• Molar Refractivity: 129.588 cm^3
• Polarizability: 46.822754 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds