6-hydroxy-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: 201483
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: Cn1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C16H16N4O3/c1-20-15(22)11(14(21)19-16(20)23)13-12-9(6-7-17-13)8-4-2-3-5-10(8)18-12/h2-5,13,17-18,21H,6-7H2,1H3,(H,19,23)
• InChIKey: WXNNBDUPPXJWHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257393
• PubChem CID: 5144209

CALCULATED PROPERTIES

• Acid pKa: 6.273714
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.92975086
• LogD (pH = 7.4): -0.24057437
• Log P: -0.21672812
• Molar Refractivity: 93.2648 cm^3
• Polarizability: 33.04696 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds