6-(((4-chlorophenyl)imino)methyl)-1,3-dimethyl-7-(3-methylbut-2-en-1-yl)-1,7-dihydro-2H-pyrrolo[2,3-d]pyrimidine-2,4(3H)-dione | 1026769-68-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶并嘧啶类
• 英文名称: 6-(((4-chlorophenyl)imino)methyl)-1,3-dimethyl-7-(3-methylbut-2-en-1-yl)-1,7-dihydro-2H-pyrrolo[2,3-d]pyrimidine-2,4(3H)-dione
• CAS: 1026769-68-5
• 化学式: C₂₀H₂₁ClN₄O₂
• 分子量: 384.865
• InChiKey: KXQJJPDCHCJURG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.41
• 重原子数：
  27.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  61.29
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  6-(((4-chlorophenyl)imino)methyl)-1,3-dimethyl-7-(3-methylbut-2-en-1-yl)-1,7-dihydro-2H-pyrrolo[2,3-d]pyrimidine-2,4(3H)-dione 在 indium(III) chloride 作用下， 以 乙腈 为溶剂， 生成 、 (1R,12R)-16-chloro-6,8,13,13-tetramethyl-6,8,10,20-tetrazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-2,4(9),14(19),15,17-pentaene-5,7-dione
  参考文献：
  名称：

  Indium chloride catalyzed intramolecular cyclization of N-aryl imines: synthesis of pyrrolo[2,3-d]pyrimidine annulated tetrahydroquinoline derivatives

  摘要：

  The intramolecular aza Diels-Alder cyclization reaction of aldimines derived from aromatic amines and N-prenyl/cinnamyl derivatives of pyrrolo[2,3-d]pyrimidine were efficiently catalyzed by InCl(3) to afford the corresponding tetrahydroquinoline derivatives in good yields. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2008.02.105
• 作为产物：
  描述：

  1,3-Dimethyl-7-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carbaldehyde 、 对氯苯胺 以 乙醇 为溶剂， 反应 4.0h， 生成 6-(((4-chlorophenyl)imino)methyl)-1,3-dimethyl-7-(3-methylbut-2-en-1-yl)-1,7-dihydro-2H-pyrrolo[2,3-d]pyrimidine-2,4(3H)-dione
  参考文献：
  名称：

  Indium chloride catalyzed intramolecular cyclization of N-aryl imines: synthesis of pyrrolo[2,3-d]pyrimidine annulated tetrahydroquinoline derivatives

  摘要：

  The intramolecular aza Diels-Alder cyclization reaction of aldimines derived from aromatic amines and N-prenyl/cinnamyl derivatives of pyrrolo[2,3-d]pyrimidine were efficiently catalyzed by InCl(3) to afford the corresponding tetrahydroquinoline derivatives in good yields. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2008.02.105