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

• ChemBase ID: 211044
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(c(n(c(=O)n(c1=O)C)C)O)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CN1CCc2c(C1c1c(O)n(C)c(=O)n(c1=O)C)[nH]c1c2cccc1
• InChI: InChI=1S/C18H20N4O3/c1-20-9-8-11-10-6-4-5-7-12(10)19-14(11)15(20)13-16(23)21(2)18(25)22(3)17(13)24/h4-7,15,19,23H,8-9H2,1-3H3
• InChIKey: YFYYMMXNAPXICI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266954
• PubChem CID: 4837413

CALCULATED PROPERTIES

• Acid pKa: 7.2330914
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6018926
• LogD (pH = 7.4): 0.7865574
• Log P: 0.96135426
• Molar Refractivity: 103.4562 cm^3
• Polarizability: 36.72645 Å^3
• Polar Surface Area: 79.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds