5-Allyl-6-chloro-2-methyl-pyrimidine-4-carboxylic acid ethyl ester | 744253-39-2

• 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: 5-Allyl-6-chloro-2-methyl-pyrimidine-4-carboxylic acid ethyl ester
• CAS: 744253-39-2
• 化学式: C₁₁H₁₃ClN₂O₂
• 分子量: 240.689
• InChiKey: CGYUHEHKZBJVRU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.34
• 重原子数：
  16.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  52.08
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  5-Allyl-6-chloro-2-methyl-pyrimidine-4-carboxylic acid ethyl ester 以 四氢呋喃 为溶剂， 生成 [5-Allyl-6-(cyclopropylmethyl-propyl-amino)-2-methyl-pyrimidin-4-yl]-(2,4,6-trimethyl-phenyl)-methanone
  参考文献：
  名称：

  Synthesis of benzoylpyrimidines as antagonists of the corticotropin-releasing factor-1 receptor

  摘要：

  A series of benzoylpyrimidines derived from the anilinepyrimidine CRF1 antagonists were synthesized. Several synthetic routes were developed to explore the SAR of this series of compounds. Compounds such as 8d (K-i = 15 nM) exhibited high binding affinities at the human CRF1 receptor. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.05.072
• 作为产物：
  描述：

  5-Allyl-6-hydroxy-2-methyl-pyrimidine-4-carboxylic acid ethyl ester 在 三氯氧磷 作用下， 以100%的产率得到5-Allyl-6-chloro-2-methyl-pyrimidine-4-carboxylic acid ethyl ester
  参考文献：
  名称：

  Synthesis of benzoylpyrimidines as antagonists of the corticotropin-releasing factor-1 receptor

  摘要：

  A series of benzoylpyrimidines derived from the anilinepyrimidine CRF1 antagonists were synthesized. Several synthetic routes were developed to explore the SAR of this series of compounds. Compounds such as 8d (K-i = 15 nM) exhibited high binding affinities at the human CRF1 receptor. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.05.072