1,3-bis-[4-(4-dimethylamino-6-methylpyrimidin-2-ylsulfonyl)butyl]-6-methyluracil | 537040-79-2

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 1,3-bis-[4-(4-dimethylamino-6-methylpyrimidin-2-ylsulfonyl)butyl]-6-methyluracil
• 英文别名: 1,3-bis[4-(4-dimethylamino-6-methyl-pyrimidin-2-ylthio)-butyl]-6-methyluracyl；1,3-bis{4-[4-dimethylamino-6-methylpyrimidin-2-ylthio]butyl}-6-methyluracil；1,3-bis[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]sulfanylbutyl]-6-methylpyrimidine-2,4-dione
• CAS: 537040-79-2
• 化学式: C₂₇H₄₀N₈O₂S₂
• 分子量: 572.799
• InChiKey: WNUKEDOBPROPIF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.79
• 重原子数：
  39.0
• 可旋转键数：
  14.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  102.04
• 氢给体数：
  0.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  1,3-bis-[4-(4-dimethylamino-6-methylpyrimidin-2-ylsulfonyl)butyl]-6-methyluracil 在 间氯过氧苯甲酸 作用下， 以 甲醇 、 氯仿 为溶剂， 反应 6.0h， 生成
  参考文献：
  名称：

  Metal binding properties of pyrimidinophanes and their acyclic counterparts

  摘要：

  一系列含有尿嘧啶和2-硫胞嘧啶单元并通过聚亚甲基间隔相连的非环和宏环核碱衍生物被制备出来。间隔的长度以及进入化合物结构的硫原子的氧化数被改变。通过X射线分析确定了含有六亚甲基和七亚甲基连接体的嘧啶冠醚的晶体结构。通过液体萃取和1H NMR滴定实验研究了嘧啶冠醚及其非环对应物的金属离子结合性质。含有2-硫胞嘧啶片段的化合物显示出对Ag+离子的高选择性萃取。确定银络合物的化学计量比和结合常数。这些络合物的抗菌活性也进行了讨论。

  DOI：

  10.1039/c3ra47571a
• 作为产物：
  描述：

  1,3-bis(ω-bromobutyl)-6-methyluracil 、 4-(N,N-dimethylamino)-2-mercapto-6-methylpyrimidine sodium salt 以 N,N-二甲基甲酰胺 为溶剂， 反应 5.0h， 以48%的产率得到1,3-bis-[4-(4-dimethylamino-6-methylpyrimidin-2-ylsulfonyl)butyl]-6-methyluracil
  参考文献：
  名称：

  摘要：

  A new macrocycle including pyrimidine fragments, 12,23,36-trimethyl-24,40-dioxo-15,33-dithia-2,9,13,22,26,35,38,39-octaazatetracyclo[32.3. 1.1(10,14), 1(22,26)] tetraconta-1(38),10(39),11,13,23,34,36-heptaene, was synthesized. According to the data of IR and UV spectroscopy and HF/6-31G** quantum-chemical calculations, macrocyclic compounds of this series in crystal exist in the amino form, one NH group of which is likely to be involved in intramolecular hydrogen bond, and the other, in intermolacular hydrogen bond. The strength of the latter depends on the macroring size. In solution, the above structures are supplemented by conformers containing both intramolecularly H-bonded and free amino groups, predominantly with trans structure of the H-N-C=N fragment. The imino form of the aminopyrimidine moieties is hardly probable.

  DOI：

  10.1023/a:1023348019891

文献信息

• Copper(II) bromide complexes with acyclic and cyclic pyrimidine-containing phane ligands
  作者：V. E. Semenov、V. I. Morozov、A. V. Chernova、R. R. Shagidullin、A. S. Mikhailov、R. Kh. Giniyatullin、V. D. Akamsin、V. S. Reznik

  DOI：10.1134/s1070328407090114

  日期：2007.9

  Complexes of copper(II) bromide with cyclic and isostructural acyclic phane ligands containing derivatives of pyrimidine nucleobases (cytosine and uracil) were synthesized and characterized. In two cyclic pyrimidinophanes used, the macrocycles included two 6-methylthiocytosine and one 6-methyluracil units linked by polymethylene chains (L-3) and two 6-methyluracil units linked by N-containing bridges (L-5). Ligand L-3 and its isostructural acyclic analogs are coordinated by the Cu2+ ion through the same donor sites (the ring N atoms of the thiocytosine units). The coordination polyhedra of the Cu atom in complexes with cyclic and acyclic ligands are different. Ligand L-5 and its isostructural acyclic analog also form copper(II) complexes with different coordination polyhedra involving different donor sites. The acyclic ligand is coordinated by the Cu2+ ion via the bridging N atom, while cyclic ligand L-5, via the uracil CO groups (the bridging N atoms become protonated). The resulting complexes are dielectrics.