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

• ChemBase ID: 215603
• Molecular Formular: C23H22N4O4
• Molecular Mass: 418.44518
• Monoisotopic Mass: 418.1641052
• SMILES: c1(c(n(c(=O)n(c1=O)C)c1ccc(cc1)OC)O)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: COc1ccc(cc1)n1c(O)c(c(=O)n(c1=O)C)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C23H22N4O4/c1-26-21(28)18(22(29)27(23(26)30)13-7-9-14(31-2)10-8-13)20-19-16(11-12-24-20)15-5-3-4-6-17(15)25-19/h3-10,20,24-25,29H,11-12H2,1-2H3
• InChIKey: KFJQRJXXUNUIOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271513
• PubChem CID: 16406175

CALCULATED PROPERTIES

• Acid pKa: 7.897655
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8394419
• LogD (pH = 7.4): 2.0842295
• Log P: 1.998563
• Molar Refractivity: 124.4023 cm^3
• Polarizability: 45.136692 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds