2,4,6-tris(methylsulfanyl)pyrimidine-5-carbonitrile | 501433-97-2

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 2,4,6-tris(methylsulfanyl)pyrimidine-5-carbonitrile
• CAS: 501433-97-2
• 化学式: C₈H₉N₃S₃
• 分子量: 243.378
• InChiKey: DENDFGTZEAOVGU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  126
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  正丁胺 、 2,4,6-tris(methylsulfanyl)pyrimidine-5-carbonitrile 以 乙二醇甲醚 为溶剂， 反应 15.0h， 以51%的产率得到4-butylamino-2,6-bis(methylsulfanyl)pyrimidin-5-carbonitrile
  参考文献：
  名称：

  Synthesis and reactions of 6‐methylsulfanyl‐2,4‐dithioxo‐1,2,3,4‐tetrahydropyrimidin‐5‐carbonitrile

  摘要：

  AbstractThe synthesis of 6‐methylsulfanyl‐2,4‐dithioxo‐1,2,3,4‐tetrahydropyrimidine‐5‐carbonitrile 4 is described. Compound 4 was reacted with various alkylants. The reaction with chloroacetic acid derivatives results in the formation of thieno[2,3‐d]pyrimidines 8. When methyl iodide was used 2,4,6‐tris(methylsul‐fanyl)pyrimidine‐5‐carbonitrile 5 was obtained. The substitution of the methylsulfanyl groups in compound 5 by several N‐nuclophiles leads to amino substituted pyrimidines.

  DOI：

  10.1002/jhet.5570390502
• 作为产物：
  描述：

  6-methylsulfanyl-2,4-dithioxo-1,2,3,4-tetrahydropyrimidin-5-carbonitrile 、 碘甲烷 在 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 1.0h， 以49%的产率得到2,4,6-tris(methylsulfanyl)pyrimidine-5-carbonitrile
  参考文献：
  名称：

  Synthesis and reactions of 6‐methylsulfanyl‐2,4‐dithioxo‐1,2,3,4‐tetrahydropyrimidin‐5‐carbonitrile

  摘要：

  AbstractThe synthesis of 6‐methylsulfanyl‐2,4‐dithioxo‐1,2,3,4‐tetrahydropyrimidine‐5‐carbonitrile 4 is described. Compound 4 was reacted with various alkylants. The reaction with chloroacetic acid derivatives results in the formation of thieno[2,3‐d]pyrimidines 8. When methyl iodide was used 2,4,6‐tris(methylsul‐fanyl)pyrimidine‐5‐carbonitrile 5 was obtained. The substitution of the methylsulfanyl groups in compound 5 by several N‐nuclophiles leads to amino substituted pyrimidines.

  DOI：

  10.1002/jhet.5570390502