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

• ChemBase ID: 213357
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C(C)C)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C19H22N4O3/c1-10(2)23-18(25)14(17(24)21-19(23)26)16-15-12(8-9-22(16)3)11-6-4-5-7-13(11)20-15/h4-7,10,16,20,24H,8-9H2,1-3H3,(H,21,26)
• InChIKey: IBAUKBPEXVRNMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269267
• PubChem CID: 4967126

CALCULATED PROPERTIES

• Acid pKa: 7.2360644
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2876531
• LogD (pH = 7.4): 1.4187206
• Log P: 1.5956904
• Molar Refractivity: 107.7269 cm^3
• Polarizability: 38.567142 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds