ethyl 4-(4-tert-butylphenyl)-2-oxo-6-[(triphenyl-λ5-phosphanylidene)aminomethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate | 1199944-34-7

• 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: ethyl 4-(4-tert-butylphenyl)-2-oxo-6-[(triphenyl-λ5-phosphanylidene)aminomethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• CAS: 1199944-34-7
• 化学式: C₃₆H₃₈N₃O₃P
• 分子量: 591.69
• InChiKey: NBVJFYKWOQUUIV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.33
• 重原子数：
  43.0
• 可旋转键数：
  8.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  79.79
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  ethyl 4-(4-tert-butylphenyl)-2-oxo-6-[(triphenyl-λ5-phosphanylidene)aminomethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate 、 3-(三氟甲基)异氰酸苯酯 以 氯苯 为溶剂， 以58%的产率得到ethyl 7-(4-tert-butylphenyl)-5-oxo-3-[3-(trifluoromethyl)phenylamino]-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-tert-butylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate 、 三苯基膦 以 乙腈 为溶剂， 以69%的产率得到ethyl 4-(4-tert-butylphenyl)-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