ethyl 1-[1-(6-chloropyridin-3-yl-methyl)-2-(6-chloropyridin-3-yl-methylthio)-4-methyl-6-(4-tolyl)-1,6-dihydropyrimidin-5-yl]carboxylate | 1313193-57-5

• 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 1-[1-(6-chloropyridin-3-yl-methyl)-2-(6-chloropyridin-3-yl-methylthio)-4-methyl-6-(4-tolyl)-1,6-dihydropyrimidin-5-yl]carboxylate
• 英文别名: ethyl 3-[(6-chloropyridin-3-yl)methyl]-2-[(6-chloropyridin-3-yl)methylsulfanyl]-6-methyl-4-(4-methylphenyl)-4H-pyrimidine-5-carboxylate
• CAS: 1313193-57-5
• 化学式: C₂₇H₂₆Cl₂N₄O₂S
• 分子量: 541.501
• InChiKey: YSMDHGFZPPFTGS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  36
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  93
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2-氯-5-氯甲基吡啶 、 5-carboethoxy-6-methyl-4-(4-methylphenyl)-1H-pyrimidin-2-thione 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 以89%的产率得到ethyl 1-[1-(6-chloropyridin-3-yl-methyl)-2-(6-chloropyridin-3-yl-methylthio)-4-methyl-6-(4-tolyl)-1,6-dihydropyrimidin-5-yl]carboxylate
  参考文献：
  名称：

  Convenient synthesis and biological activities of pyridine derivatives of 3,4-dihydropyrimidin-2(1H)-ones

  摘要：

  Abstract2‐Chloro‐5‐(chloromethyl)‐pyridine reacted with 3,4‐dihydropyrimidin‐2(1H)‐ones 1 to afford 1‐[6‐aryl‐1‐(6‐chloropyridin‐3‐yl‐methyl)‐2‐(6‐chloropyridin‐3‐yl‐methylthio)‐4‐methyl‐1,6‐dihydropyrimidin‐5‐yl] carboxylates or ethanones 2 in good yields. The structure of the target compounds 2 was confirmed by IR, 1H NMR, EI‐MS, and elemental analyses, and compound 2a was further characterized by single crystal X‐ray diffraction. The preliminary bioassay indicated that some of the title compounds possess moderate insecticidal and fungicidal activities. J. Heterocyclic Chem., (2011).

  DOI：

  10.1002/jhet.390