S-1-(2,6-dichloropyrimidin-4-ylamino)-5-cyanopentan-3-yl O-ethyl carbonodithioate | 1414889-72-7

• 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: S-1-(2,6-dichloropyrimidin-4-ylamino)-5-cyanopentan-3-yl O-ethyl carbonodithioate
• 英文别名: O-ethyl [1-cyano-5-[(2,6-dichloropyrimidin-4-yl)amino]pentan-3-yl]sulfanylmethanethioate
• CAS: 1414889-72-7
• 化学式: C₁₃H₁₆Cl₂N₄OS₂
• 分子量: 379.334
• InChiKey: CJADXYNDVUUOAN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  22
• 可旋转键数：
  10
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  128
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  S-1-(2,6-dichloropyrimidin-4-ylamino)-5-cyanopentan-3-yl O-ethyl carbonodithioate 在 过氧化双月桂酰 作用下， 以 乙酸乙酯 为溶剂， 反应 1.5h， 以71%的产率得到3-(2,4-dichloro-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl)propanenitrile
  参考文献：
  名称：

  Expedient Approach to Novel N-Unprotected Bicyclic Azapyrimidine and Pyridine Structures

  摘要：

  A direct route to novel bicyclic N-unprotected azapyrimidine structures including fused five-, six-, and seven-membered rings is described involving radical addition and cyclization of xanthates; this approach could be partially extended to pyridines.

  DOI：

  10.1021/ol3028829
• 作为产物：
  描述：

  S-cyanomethyl O-ethyl carbonodithioate 、 N-(but-3-enyl)-2,6-dichloropyrimidin-4-amine 在 过氧化双月桂酰 作用下， 以 乙酸乙酯 为溶剂， 反应 1.5h， 以80%的产率得到S-1-(2,6-dichloropyrimidin-4-ylamino)-5-cyanopentan-3-yl O-ethyl carbonodithioate
  参考文献：
  名称：

  Expedient Approach to Novel N-Unprotected Bicyclic Azapyrimidine and Pyridine Structures

  摘要：

  A direct route to novel bicyclic N-unprotected azapyrimidine structures including fused five-, six-, and seven-membered rings is described involving radical addition and cyclization of xanthates; this approach could be partially extended to pyridines.

  DOI：

  10.1021/ol3028829

文献信息

• Expedient Approach to Novel N-Unprotected Bicyclic Azapyrimidine and Pyridine Structures
  作者：Zhibo Liu、Ling Qin、Samir Z. Zard

  DOI：10.1021/ol3028829

  日期：2012.12.7

  A direct route to novel bicyclic N-unprotected azapyrimidine structures including fused five-, six-, and seven-membered rings is described involving radical addition and cyclization of xanthates; this approach could be partially extended to pyridines.