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

• ChemBase ID: 210791
• Molecular Formular: C23H22N4O4
• Molecular Mass: 418.44518
• Monoisotopic Mass: 418.1641052
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cccc3)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C23H22N4O4/c1-31-14-8-6-13(7-9-14)12-27-22(29)18(21(28)26-23(27)30)20-19-16(10-11-24-20)15-4-2-3-5-17(15)25-19/h2-9,20,24-25,28H,10-12H2,1H3,(H,26,30)
• InChIKey: UDSNPDRITUGCKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266701
• PubChem CID: 4837037

CALCULATED PROPERTIES

• Acid pKa: 6.177656
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.6244552
• LogD (pH = 7.4): 1.2196052
• Log P: 1.2615111
• Molar Refractivity: 124.3406 cm^3
• Polarizability: 45.151684 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds