5-(2,4-dinitrocyclohexa-2,5-dien-1-ylidene)pyrimidine-2,4,6(1H,3H,5H)-trione compound with triethylamine (1:1) | 1105686-25-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 5-(2,4-dinitrocyclohexa-2,5-dien-1-ylidene)pyrimidine-2,4,6(1H,3H,5H)-trione compound with triethylamine (1:1)
• CAS: 1105686-25-6
• 化学式: C₆H₁₅N*C₁₀H₆N₄O₇
• 分子量: 395.372
• InChiKey: XMCQPGKCUWMHSX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.37
• 重原子数：
  28.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  164.79
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  巴比妥酸 、 1-氯-2,4-二硝基苯 在 三乙胺 作用下， 以 乙醇 为溶剂， 以60%的产率得到5-(2,4-dinitrocyclohexa-2,5-dien-1-ylidene)pyrimidine-2,4,6(1H,3H,5H)-trione compound with triethylamine (1:1)
  参考文献：
  名称：

  Synthesis of a novel barbiturate from 1-chloro-2,4-dinitrobenzene as an anticonvulsant agent

  摘要：

  A new barbiturate has been synthesized from the ethanolic solution of 1-chloro-2,4-dinitrobenzene, barbituric acid, and triethylamine. The structure of the isolated molecule has been confirmed by ultraviolet (UV)-visible (VIS), infrared (IR), proton magnetic resonance (PMR), C-13 nuclear magnetic resonance (NMR), correlation spectroscopy (COSY) and mass spectrometry (MS) spectral studies. Elemental analysis and other qualitative tests have also been carried out to elucidate the proposed structure. The anticonvulsant activity of the synthesized molecule was tested by the maximal electro shock method. Albino rats of either sex weighing 150-200 g were used for the study. The drug was given 1h before the induction of maximal electro shock test. The different stages of convulsions such as tonic flexor, tonic extensor, clonus convulsion, stupor, and recovery/death were examined. Reduction in the extensor phase of convulsion was noted for the synthesized barbiturate.

  DOI：

  10.1007/s00044-007-9072-1