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

• ChemBase ID: 218135
• Molecular Formular: C16H15ClN4O3
• Molecular Mass: 346.7683
• Monoisotopic Mass: 346.08326804
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C)C1c2[nH]c3c(c2CCN1)cc(cc3)Cl
• Canonical SMILES: Clc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C16H15ClN4O3/c1-21-15(23)11(14(22)20-16(21)24)13-12-8(4-5-18-13)9-6-7(17)2-3-10(9)19-12/h2-3,6,13,18-19,22H,4-5H2,1H3,(H,20,24)
• InChIKey: GYWLMQZJRJLJCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274045
• PubChem CID: 16408113

CALCULATED PROPERTIES

• Acid pKa: 5.9079247
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.38461775
• LogD (pH = 7.4): 0.0121055115
• Log P: 0.06849059
• Molar Refractivity: 98.0696 cm^3
• Polarizability: 34.94097 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