Ethyl 4-chloro-2-(phenylmethyl)-5-pyrimidinecarboxylate | 212621-66-4

• 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-chloro-2-(phenylmethyl)-5-pyrimidinecarboxylate
• 英文别名: ethyl 2-benzyl-4-chloropyrimidine-5-carboxylate
• CAS: 212621-66-4
• 化学式: C₁₄H₁₃ClN₂O₂
• 分子量: 276.722
• InChiKey: FUSOFZNEMHTNKR-UHFFFAOYSA-N

物化性质

• 沸点：
  403.3±35.0 °C(Predicted)
• 密度：
  1.248±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  19
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  52.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Ethyl 4-chloro-2-(phenylmethyl)-5-pyrimidinecarboxylate 在 肼 作用下， 生成 Ethyl 2-benzyl-4-hydrazinylpyrimidine-5-carboxylate
  参考文献：
  名称：

  Novel inhibitors of AP-1 and NF-κB mediated gene expression: structure–activity relationship studies of ethyl 4-[(3-Methyl-2,5-dioxo(3-pyrrolinyl))amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate

  摘要：

  In an effort to identify novel inhibitors of AP-1 and NF-kappa B mediated transcriptional activation, several analogues of ethyl 4-[(3-methyl-2,5-dioxo(3-pyrrolinyl))amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate (1) were synthesized and tested in two in vitro assays. The 2-(2'-thienyl) substituted compound (II) was identified as the most potent in this series. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00312-7
• 作为产物：
  描述：

  苯乙脒 在 sodium ethanolate 、 三氯氧磷 作用下， 以 乙醇 为溶剂， 生成 Ethyl 4-chloro-2-(phenylmethyl)-5-pyrimidinecarboxylate
  参考文献：
  名称：

  Novel inhibitors of AP-1 and NF-κB mediated gene expression: structure–activity relationship studies of ethyl 4-[(3-Methyl-2,5-dioxo(3-pyrrolinyl))amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate

  摘要：

  In an effort to identify novel inhibitors of AP-1 and NF-kappa B mediated transcriptional activation, several analogues of ethyl 4-[(3-methyl-2,5-dioxo(3-pyrrolinyl))amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate (1) were synthesized and tested in two in vitro assays. The 2-(2'-thienyl) substituted compound (II) was identified as the most potent in this series. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00312-7