6-hydroxy-3-iodo-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: 211159
• Molecular Formular: C16H15IN4O3
• Molecular Mass: 438.21977
• Monoisotopic Mass: 438.01888836
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)I)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)I)[nH]c1c2cccc1
• InChI: InChI=1S/C16H15IN4O3/c1-20-7-6-9-8-4-2-3-5-10(8)18-12(9)13(20)11-14(22)19-16(24)21(17)15(11)23/h2-5,13,18,22H,6-7H2,1H3,(H,19,24)
• InChIKey: YWQHYPHUSFBFLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267069
• PubChem CID: 4837712

CALCULATED PROPERTIES

• Acid pKa: 6.2700233
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.714491
• LogD (pH = 7.4): 0.6553622
• Log P: 1.6867313
• Molar Refractivity: 106.2036 cm^3
• Polarizability: 38.12191 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds