6-[4-(pyridin-3-yl)phenyl]-1,3,5-triazine-2,4-diamine | 1258831-83-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 6-[4-(pyridin-3-yl)phenyl]-1,3,5-triazine-2,4-diamine
• 英文别名: 2,4-diamino-6-[4-(3-pyridinyl)phenyl]-1,3,5-triazine；6-(4-Pyridin-3-ylphenyl)-1,3,5-triazine-2,4-diamine
• CAS: 1258831-83-2
• 化学式: C₁₄H₁₂N₆
• 分子量: 264.289
• InChiKey: WSYMENBMDBFMND-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  104
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  palladium (II) nitrate 、 6-[4-(pyridin-3-yl)phenyl]-1,3,5-triazine-2,4-diamine 以 乙腈 为溶剂， 以87%的产率得到[Pd(6-[4-(pyridin-3-yl)phenyl]-1,3,5-triazine-2,4-diamine)4](NO₃)2
  参考文献：
  名称：

  Using Pyridinyl-Substituted Diaminotriazines to Bind Pd(II) and Create Metallotectons for Engineering Hydrogen-Bonded Crystals

  摘要：

  The pyridinyl groups of pyridinyl-substituted diaminotriazines 3a,b and 4a,b can bind metals, and the diaminotriazinyl (DAT) groups serve independently to ensure that the resulting complexes can participate in intercomplex hydrogen bonding according to characteristic motifs. As planned, ligands 3a,b and 4a,b form trans square-planar 2:1 complexes with PdCl2, and further association of the complexes is directed in part by hydrogen bonding of the DAT groups. Similarly, ligands 3a,b and 4a,b form cationic square-planar 4:1 complexes with Pd(BF4)(2), Pd(PF6)(2), and Pd(NO3)(2), and the complexes again typically associate by hydrogen bonding of the peripheral DAT groups. The observed complexes have predictable constitutions and shared structural features that result logically from their characteristic topologies and the ability of DAT groups to engage in hydrogen bonding. These results illustrate the potential of a hybrid inorganic/organic strategy for constructing materials in which coordinative bonds to metals are used in conjunction with other interactions, both to build the molecular components and to control their organization.

  DOI：

  10.1021/ic2003047
• 作为产物：
  描述：

  二聚氰胺 、 4-(3-吡啶)苯甲腈 在 potassium hydroxide 作用下， 以 甲乙醚 为溶剂， 反应 12.0h， 以95%的产率得到6-[4-(pyridin-3-yl)phenyl]-1,3,5-triazine-2,4-diamine
  参考文献：
  名称：

  Structural Similarity of Hydrogen-Bonded Networks in Crystals of Isomeric Pyridyl-Substituted Diaminotriazines

  摘要：

  Crystals of isomeric pyridyl-substituted diaminotriazines 1a-c and elongated analogues 2a-b were grown under various conditions, and their structures were solved by X-ray crystallography. Analysis of the structures revealed three shared features: (1) The compounds favor flattened conformations; (2) they participate in approximately coplanar hydrogen bonding according to motifs characteristic of diaminotriazines; and (3) these interactions play a key role in directing molecular organization. Together, the consistent molecular topologies and the shared presence of a dominant site of association ensure that the compounds crystallize similarly to give structures that feature chains, tapes, and layers. In certain cases, in fact, the molecular organization adopted by different pyridyl-substituted diaminotriazines is virtually identical, even when the length of the molecule or the orientation of the pyridyl group has been changed. Together, these observations show how functional groups such as diaminotriazinyl, which can control association by forming multiple directional intermolecular interactions according to reliable patterns, can be incorporated within more complex molecular structures to determine how crystallization will occur.

  DOI：

  10.1021/cg101290r