ethyl 4-(4-chlorophenyl)-2-oxo-6-[(triphenyl-λ5-phosphanylidene)aminomethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate | 1199944-32-5

• 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: ethyl 4-(4-chlorophenyl)-2-oxo-6-[(triphenyl-λ5-phosphanylidene)aminomethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• 英文别名: Ethyl 4-(4-chlorophenyl)-2-oxo-6-[(triphenyl-lambda 5-phosphanylidene)aminomethyl]-1,2,3,4-tetrahydro-pyrimidine-5-carboxylate；ethyl 4-(4-chlorophenyl)-2-oxo-6-[[(triphenyl-λ5-phosphanylidene)amino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• CAS: 1199944-32-5
• 化学式: C₃₂H₂₉ClN₃O₃P
• 分子量: 570.027
• InChiKey: HQDYFNVUHDNENY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  40
• 可旋转键数：
  9
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  79.8
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  ethyl 4-(4-chlorophenyl)-2-oxo-6-[(triphenyl-λ5-phosphanylidene)aminomethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate 、 对氯苯异氰酸酯 以 氯苯 为溶剂， 以47%的产率得到ethyl 7-(4-chlorophenyl)-3-(4-chlorophenylamino)-5-oxo-5,6,7,8-tetrahydroimidazo[1,5-c]pyrimidine-8-carboxylate
  参考文献：
  名称：

  Synthesis of new polyfunctional 5,6,7,8-tetrahydroimidazo-[1,5-c]pyrimidin-5-ones by the aza-Wittig reaction followed by intramolecular cyclization and 1,3-prototropic shift

  摘要：

  Ethyl 2-oxo-6-[(triphenyl-lambda(5)-phosphanylidene)aminomethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylates reacted with organic isocyanates according to the aza-Wittig pattern, and the subsequent intramolecular ring closure and 1,3-H shift resulted in the formation of ethyl 3-alkyl(aryl)amino-5-oxo-5,6,7,8-tetrahydroimidazo[1,5-c]pyrimidine-8-carboxylates.

  DOI：

  10.1134/s1070428009060207
• 作为产物：
  描述：

  ethyl 6-(azidomethyl)-4-(4-chlorophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate 、 三苯基膦 以 乙腈 为溶剂， 以85%的产率得到ethyl 4-(4-chlorophenyl)-2-oxo-6-[(triphenyl-λ5-phosphanylidene)aminomethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
  参考文献：
  名称：

  Synthesis of new polyfunctional 5,6,7,8-tetrahydroimidazo-[1,5-c]pyrimidin-5-ones by the aza-Wittig reaction followed by intramolecular cyclization and 1,3-prototropic shift

  摘要：

  Ethyl 2-oxo-6-[(triphenyl-lambda(5)-phosphanylidene)aminomethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylates reacted with organic isocyanates according to the aza-Wittig pattern, and the subsequent intramolecular ring closure and 1,3-H shift resulted in the formation of ethyl 3-alkyl(aryl)amino-5-oxo-5,6,7,8-tetrahydroimidazo[1,5-c]pyrimidine-8-carboxylates.

  DOI：

  10.1134/s1070428009060207