1,3,5-trimethyl-6-[(4-nitrophenyl)methylsulfanyl]pyrimidine-2,4-dione | 135581-68-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1,3,5-trimethyl-6-[(4-nitrophenyl)methylsulfanyl]pyrimidine-2,4-dione
• CAS: 135581-68-9
• 化学式: C₁₄H₁₅N₃O₄S
• 分子量: 321.357
• InChiKey: OAXJJBMKVOOHFR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.59
• 重原子数：
  22.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  87.14
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  对硝基溴化苄 在 sodium methylate 、 potassium thioacetate 作用下， 以 苯 为溶剂， 反应 72.25h， 生成 1,3,5-trimethyl-6-[(4-nitrophenyl)methylsulfanyl]pyrimidine-2,4-dione
  参考文献：
  名称：

  Reduction of 5-uracilylmethylenepyridinium salts by thiols. A model of the reduction step of the thymidylate synthase reaction

  摘要：

  Reaction of 1-(5-uracilylmethylene)pyridinium salts with thiols leads to the formation of the corresponding thymine derivatives. This transformation of a uracil derivative to the corresponding thymine is explained on the basis of the formation of an exocyclicmethylene intermediate, analogous to that proposed in the thymidylate synthase reaction, followed by its reduction by additional thiol, presumably involving a radical mechanism.

  DOI：

  10.1016/s0040-4020(01)87105-2