1-(6-chloropyrimidin-4-yl)-2,3,4,6,7,8-hexahydro-1H-pyrimido-[1,2-a]pyrimidine | 1537175-35-1

• 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: 1-(6-chloropyrimidin-4-yl)-2,3,4,6,7,8-hexahydro-1H-pyrimido-[1,2-a]pyrimidine
• 英文别名: 1-(6-chloropyridin-4-yl)-2,3,4,6,7,8-hexahydro-1H-pyrimido[1,2-a]pyrimidine；1-(6-Chloropyrimidin-4-yl)-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine；1-(6-chloropyrimidin-4-yl)-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine
• CAS: 1537175-35-1
• 化学式: C₁₁H₁₄ClN₅
• 分子量: 251.719
• InChiKey: AFWFJSSIEJCGCC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  44.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  顺-双(2,2-二吡啶)二氯化钌(II) 水合物 、 1-(6-chloropyrimidin-4-yl)-2,3,4,6,7,8-hexahydro-1H-pyrimido-[1,2-a]pyrimidine 、 ammonium hexafluorophosphate 以 水 、 正丁醇 、 甲醇 为溶剂， 反应 8.0h， 以62%的产率得到[Ru(2,2'-bypyridine)₂(1-(6-chloropyrimidin-4-yl)-2,3,4,6,7,8-hexahydro-1H-pyrimido-[1,2-a]pyrimidine)](PF₆)₂
  参考文献：
  名称：

  Red-Emitting [Ru(bpy)₂(N-N)]²⁺ Photosensitizers: Emission from a Ruthenium(II) to 2,2′-Bipyridine ³MLCT State in the Presence of Neutral Ancillary “Super Donor” Ligands

  摘要：

  The synthesis and characterization of a novel family of [Ru-II(bpy)(2)(N-N)](PF6)(2) (bpy = 2,2'-bypyridine) complexes are reported, where N-N = pyridine/pyrimidine/pyrazine functionalized in different positions with the electron-donating bicyclic hexahydropyrimidopyrimidine (hpp) unit. A series of bidentate ligands 1a-5a were synthesized in good to high yields (55-96%). The corresponding complexes 1b, 2b, and 5b were prepared in n-butanol, while complexes 3b and 4b were prepared in a mixture of n-butanol and water (1/1, v/v) in modest to good yields (23-76%). Both ligand and complex structures were fully characterized by a variety of techniques, including X-ray crystallography. In cyclic voltammetric studies, all the complexes exhibit a Ru-III/II couple, which is similar to 500 mV less positive than the Ru-III/II couple in Ru(bpy)(3)(2+). The (MLCT)-M-1 and (MLCT)-M-3 states of all of the complexes (530-560 nm/732-745 nm) are shifted bathochromically in comparison to those of Ru(bpy)(3)(2+) (450 nm/620 nm). These values are in good agreement with DFT and TD-DFT calculations.

  DOI：

  10.1021/ic4028332
• 作为产物：
  描述：

  4,6-二氯嘧啶 、 1,5,7-三氮杂双环[4.4.0]癸-5-烯 以 甲苯 为溶剂， 反应 2.0h， 以92%的产率得到1-(6-chloropyrimidin-4-yl)-2,3,4,6,7,8-hexahydro-1H-pyrimido-[1,2-a]pyrimidine
  参考文献：
  名称：

  一种能够与过渡金属离子形成六元螯合环的取代双齿和三齿配体的简便途径

  摘要：

  从卤化 N-杂环和 1,3,4,6,7,8-六氢-2 H-嘧啶 [1, 2-a]嘧啶(H-hpp)被呈现。N , N - 二齿和 N , N , N - 三齿配体结合给电子和吸电子取代基也可以使用这种方法容易地合成。

  DOI：

  10.1055/s-0034-1380654