ethyl 4-(4-tert-butylphenyl)-6-chloromethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate | 741731-83-9

• 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)-6-chloromethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• 英文别名: Ethyl 4-(4-t-butylphenyl)-6-chloromethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate；ethyl 4-(4-tert-butylphenyl)-6-(chloromethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• CAS: 741731-83-9
• 化学式: C₁₈H₂₃ClN₂O₃
• 分子量: 350.845
• InChiKey: HJPUVMPHUBOLBO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  67.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  ethyl 4-(4-tert-butylphenyl)-6-chloromethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate 在 sodium azide 、 四丁基碘化铵 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 5.0h， 以71%的产率得到ethyl 6-azidomethyl-4-(4-tert-butylphenyl)-2-oxo-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
• 作为产物：
  描述：

  4-氯乙酰乙酸乙酯 、 对叔丁基苯甲醛 、 尿素 以 溶剂黄146 为溶剂， 反应 48.0h， 以76%的产率得到ethyl 4-(4-tert-butylphenyl)-6-chloromethyl-2-oxo-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

文献信息

• 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
  作者：P. S. Lebed’、P. O. Kos、V. V. Polovinko、A. A. Tolmachev、M. V. Vovk

  DOI：10.1134/s1070428009060207

  日期：2009.6

  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.