4,4'-Dichloro-N²,N²,N^2',N^2'-tetrakis-(2,4-dimethoxy-benzyl)-[5,5']bipyrimidinyl-2,2'-diamine | 218459-11-1

• 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: 4,4'-Dichloro-N²,N²,N^2',N^2'-tetrakis-(2,4-dimethoxy-benzyl)-[5,5']bipyrimidinyl-2,2'-diamine
• 英文别名: 5-[2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-chloropyrimidin-5-yl]-4-chloro-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyrimidin-2-amine
• CAS: 218459-11-1
• 化学式: C₄₄H₄₆Cl₂N₆O₈
• 分子量: 857.791
• InChiKey: MMRUVRZDLUDVQA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.72
• 重原子数：
  60.0
• 可旋转键数：
  19.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  131.88
• 氢给体数：
  0.0
• 氢受体数：
  14.0

反应信息

• 作为反应物：
  描述：

  4,4'-Dichloro-N²,N²,N^2',N^2'-tetrakis-(2,4-dimethoxy-benzyl)-[5,5']bipyrimidinyl-2,2'-diamine 在 potassium carbonate 、 2,3-二氯-5,6-二氰基-1,4-苯醌 作用下， 以 氯仿 、 水 为溶剂， 反应 10.5h， 生成 5-(2-Amino-4-phenoxypyrimidin-5-yl)-4-phenoxypyrimidin-2-amine
  参考文献：
  名称：

  Exploring the 2,2′-Diamino-5,5′-bipyrimidine Hydrogen-Bonding Motif: A Modular Approach to Alkoxy-Functionalized Hydrogen-Bonded Networks

  摘要：

  The programmed self-association of 2,2'-diamino-4,4'-dialkoxy-5,5'-bipyrimidines allows for the de novo construction of alkoxy-functionalized H-bonded ribbons and sheets as evidenced by X-ray crystallographic analysis. The data provide insight into the interplay of the different structural and interactional features of the molecular components to the generation of the supramolecular assembly. Hydrophobicity of the didodecyl side chains of 4c leads to the dominance of the H-bonding factor, resulting in the formation of a fully interconnected array. These results define the utility of the of 2,2'-diamino-4,4'-dialkoxy-5,5'-bipyrimidines as a potential scaffold for the attachment of electro- or photochemically active alkoxy residues for self-assembled functional supramolecular materials.

  DOI：

  10.1002/(sici)1522-2675(19981111)81:11<1921::aid-hlca1921>3.0.co;2-7
• 作为产物：
  描述：

  双(2,4-二甲氧基苄基)胺 、 2,2',4,4'-tetrachloro-5,5'-bipyrimidine 在 三乙胺 作用下， 以 甲苯 为溶剂， 反应 2.5h， 以100%的产率得到4,4'-Dichloro-N²,N²,N^2',N^2'-tetrakis-(2,4-dimethoxy-benzyl)-[5,5']bipyrimidinyl-2,2'-diamine
  参考文献：
  名称：

  Exploring the 2,2′-Diamino-5,5′-bipyrimidine Hydrogen-Bonding Motif: A Modular Approach to Alkoxy-Functionalized Hydrogen-Bonded Networks

  摘要：

  The programmed self-association of 2,2'-diamino-4,4'-dialkoxy-5,5'-bipyrimidines allows for the de novo construction of alkoxy-functionalized H-bonded ribbons and sheets as evidenced by X-ray crystallographic analysis. The data provide insight into the interplay of the different structural and interactional features of the molecular components to the generation of the supramolecular assembly. Hydrophobicity of the didodecyl side chains of 4c leads to the dominance of the H-bonding factor, resulting in the formation of a fully interconnected array. These results define the utility of the of 2,2'-diamino-4,4'-dialkoxy-5,5'-bipyrimidines as a potential scaffold for the attachment of electro- or photochemically active alkoxy residues for self-assembled functional supramolecular materials.

  DOI：

  10.1002/(sici)1522-2675(19981111)81:11<1921::aid-hlca1921>3.0.co;2-7