4-methylpyrimidine-2-thiolate;2-pyridin-2-ylpyridine;ruthenium(2+);perchlorate | 173861-95-5

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 4-methylpyrimidine-2-thiolate;2-pyridin-2-ylpyridine;ruthenium(2+);perchlorate
• CAS: 173861-95-5
• 化学式: C₂₅H₂₁N₆RuS*ClO₄
• 分子量: 638.069
• InChiKey: FYZRUNVPGLDUBY-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  0.22
• 重原子数：
  38
• 可旋转键数：
  2
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.04
• 拓扑面积：
  153
• 氢给体数：
  0
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  sodium perchlorate 、 顺-双(2,2-二吡啶)二氯化钌(II) 水合物 、 2-mercapto-6-methylpyrimidine 在 aq. NaOH 作用下， 以 甲醇 、 水 为溶剂， 生成 4-methylpyrimidine-2-thiolate;2-pyridin-2-ylpyridine;ruthenium(2+);perchlorate 、 4-methylpyrimidine-2-thiolate;2-pyridin-2-ylpyridine;ruthenium(2+);perchlorate
  参考文献：
  名称：

  Important role of CH–π interaction in linkage isomers of bis(2,2′-bipyridine)ruthenium(II) complexes with pyrimidine-2-thione and related ligands

  摘要：

  Nine ruthenium(II) complexes containing pyrimidine-2-thione and related ligands were prepared and characterized by elemental analysis, UV/VIS and H-1 and C-13 NMR spectra: [Ru(L-N,S)(bipy)(2)]ClO4 [H(n)L = Hpymt (pyrimidine-2-thione), Hmpymt (4-methylpyrimidine-2-thione), Hdmpymt (4,6-dimethylpyrimidine-2-thione), Hapymt (4-aminopyrimiaine-2-thione), Hdapymt (4,6-diaminopyrimidine-2-thione), H(2)tuc (2,3-dihydro-2-thioxo-1H-pyrimidin-4-one, 2-thiouracil), 5-H(2)mtuc (5-methyl-2-thiouracil), 6-H(2)mtuc (6-methyl-2-thiouracil) or 6-H(2)ptuc (6-propyl-2-thiouracil); bipy = 2,2'-bipyridine]. Two linkage isomers, adjacent and remote, exist for all the complexes with unsymmetrical ligands except for apymt. The crystal structure of [Ru(mpymt)(bipy)(2)]ClO4 was determined. The mpymt ligand co-ordinates through the S-2/N-3 donors and the complex adopts an adjacent linkage form where the 4-methyl group lies just over one of the bipy chelate rings irrespective of steric hindrance. The CH-pi attractive interaction between the 4- or 6-alkyl group of the thione ligand and the pi system of bipy affects the isomer ratios in a striking manner.

  DOI：

  10.1039/dt9960002851