5-(2-Chlorobenzyl)-2,6-dimethyl-4-pyrimidinol

• 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-(2-Chlorobenzyl)-2,6-dimethyl-4-pyrimidinol
• 英文别名: 5-[(2-chlorophenyl)methyl]-2,4-dimethyl-1H-pyrimidin-6-one
• 化学式: C₁₃H₁₃ClN₂O
• 分子量: 248.712
• InChiKey: HDVIFJKCLMTOTG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  41.5
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  5-(2-Chlorobenzyl)-2,6-dimethyl-4-pyrimidinol 、 对硝基苯甲醛 在 zinc(II) chloride 作用下， 反应 1.0h， 以62%的产率得到5-(2-chlorobenzyl)-6-methyl-2-[(E)-2-(4-nitrophenyl)ethenyl]pyrimidin-4(3H)-one
  参考文献：
  名称：

  Substituted 2-(2-Arylethenyl]pyrimidin-4(3H)-ones: Synthesis and Structure

  摘要：

  5-Substituted 2,6-dimethylpyrimidin-4(3H)-ones were synthesized, and their structure was proved by X-ray analysis. Their reactions with aromatic aldehydes regioselectively afforded (Z)-2-(2-arylethenyl)- pyrimidin-4(3H)-ones whose structure was determined by one- and two-dimensional (NOESY) H-1 NMR and X-ray analysis.

  DOI：

  10.1134/s1070428018040164
• 作为产物：
  描述：

  Aethyl-α-(o-chlorbenzyl)acetoacetat 、 盐酸乙脒 在 sodium methylate 作用下， 以 甲醇 为溶剂， 生成 5-(2-Chlorobenzyl)-2,6-dimethyl-4-pyrimidinol
  参考文献：
  名称：

  Substituted 2-(2-Arylethenyl]pyrimidin-4(3H)-ones: Synthesis and Structure

  摘要：

  5-Substituted 2,6-dimethylpyrimidin-4(3H)-ones were synthesized, and their structure was proved by X-ray analysis. Their reactions with aromatic aldehydes regioselectively afforded (Z)-2-(2-arylethenyl)- pyrimidin-4(3H)-ones whose structure was determined by one- and two-dimensional (NOESY) H-1 NMR and X-ray analysis.

  DOI：

  10.1134/s1070428018040164