ethyl 2-amino-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate 2,2,2-trifluoroacetate | 1449242-18-5

• 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 2-amino-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate 2,2,2-trifluoroacetate
• CAS: 1449242-18-5
• 化学式: C₂HF₃O₂*C₁₄H₁₆ClN₃O₂
• 分子量: 407.777
• InChiKey: KKIODKQSLPSRAR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.77
• 重原子数：
  27.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  114.01
• 氢给体数：
  3.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  ethyl 2-amino-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate 2,2,2-trifluoroacetate 、 巴氯芬杂质9 在 六氟异丙醇 、 碳酸氢钠 作用下， 反应 42.0h， 以57%的产率得到diethyl 4,6-bis(4-chlorophenyl)-2,8-dimethyl-4,6-dihydro-1H-pyrimido[1,2-a]pyrimidine-3,7-dicarboxylate
  参考文献：
  名称：

  Condensation reactions of guanidines with bis-electrophiles: formation of highly nitrogenous heterocycles

  摘要：

  2-Amino-1,4-dihydropyrimidines were reacted with bis-electrophiles to produce novel fused bipyrimidine, pyrimidoaminotriazine, and pyrimidosulfonamide scaffolds. In addition, a quinazoline library was constructed using a guanidine Atwal-Biginelli reaction with 1-(quinazolin-2-yl)guanidines. The product heterocycles have novel constitutions with high nitrogen atom counts and represent valuable additions to screening libraries for the discovery of new modulators of biological targets. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2013.04.127
• 作为产物：
  描述：

  巴氯芬杂质9 在 三乙基硅烷 、 六氟异丙醇 、 茴香硫醚 、 碳酸氢钠 作用下， 以 水 为溶剂， 反应 38.0h， 生成 ethyl 2-amino-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate 2,2,2-trifluoroacetate
  参考文献：
  名称：

  Condensation reactions of guanidines with bis-electrophiles: formation of highly nitrogenous heterocycles

  摘要：

  2-Amino-1,4-dihydropyrimidines were reacted with bis-electrophiles to produce novel fused bipyrimidine, pyrimidoaminotriazine, and pyrimidosulfonamide scaffolds. In addition, a quinazoline library was constructed using a guanidine Atwal-Biginelli reaction with 1-(quinazolin-2-yl)guanidines. The product heterocycles have novel constitutions with high nitrogen atom counts and represent valuable additions to screening libraries for the discovery of new modulators of biological targets. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2013.04.127