pyrimidinium chloride | 30680-61-6

• 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: pyrimidinium chloride
• 英文别名: pyrimidine hydrochloride；pyrimidine chlorhydrate；chloro pyrimidine；Pyrimidin; Hydrochlorid；Pyrimidin-1-ium;chloride
• CAS: 30680-61-6
• 化学式: C₄H₄N₂*ClH
• 分子量: 116.55
• InChiKey: IDXKTTNFXPPXJY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  7
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  25.8
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  pyrimidinium chloride 在 溴 、 sodium carbonate 作用下， 以 水 、 硝基苯 、 苯 为溶剂， 生成 5-溴嘧啶
  参考文献：
  名称：

  Process for bromination of pyrimidine

  摘要：

  用溴化物溴化嘧啶的过程包括在有机溶剂中，在该过程的条件下，高温下与嘧啶的氢卤化物加成盐反应。该过程还被证明适用于其他含氮杂环化合物。

  公开号：

  US03956301A1
• 作为产物：
  描述：

  乙酰丙酮 在 盐酸 、 硫脲 作用下， 以 乙醇 为溶剂， 以90%的产率得到pyrimidinium chloride
  参考文献：
  名称：

  Process for acylation of amino, imino and hydroxyl groups using

  摘要：

  嘧啶衍生物，其代表公式为：##SPC1##，其中R₁和R₂分别是个别氢原子或甲基，而R₃是通过从羧酸中移除羧基形成的基团，在酰化含有氨基和/或亚氨基和/或羟基的化合物时非常有用。嘧啶衍生物可以通过在惰性溶剂中与2-巯基-4-和/或6-甲基取代或不取代的嘧啶与羧酸或其活性衍生物反应来容易地制备。

  公开号：

  US03960829A1

文献信息

• Direct C–H photoarylation of diazines using aryldiazonium salts and visible-light
  作者：Rodrigo C. Silva、Lucas F. Villela、Timothy J. Brocksom、Kleber T. de Oliveira

  DOI：10.1039/d0ra06876d

  日期：——

  demonstrate the efficacy of this protocol by the scope with electron-donor, -neutral, and -withdrawing groups attached at the ortho, meta, and para positions of the aryldiazonium salts; the results are better than those reported for ruthenium-complex mediated photoarylations. Additionally, we demonstrate the robustness of this methodology with a 5 mmol scaled-up experiment. Mechanistic studies were carried

  在本研究中，描述了在可见光照射（蓝色 LED）下吡嗪与芳基重氮盐的直接 C-H 光芳基化，还涵盖了其他例子，包括嘧啶和哒嗪的光芳基化。仅通过混合和辐照反应，无需额外的光催化剂即可以高达 84% 的产率制备相应的芳基二嗪。我们通过在邻位、元位和对位连接的电子供体、中性和撤回基团的范围来证明该协议的有效性芳基重氮盐的位置；结果比报道的钌络​​合物介导的光芳基化的结果要好。此外，我们通过 5 mmol 放大实验证明了该方法的稳健性。进行了机理研究，以支持电子供体-受体 (EDA) 复合物光催化方法的提议，同时也强调了溶剂在 EDA 复合物形成中的关键作用。
• Use of 2-pyrimidine thiol carbonates as acylating agents for amino or
  申请人：Nitto Boseki Co. Ltd.

  公开号：US03932375A1

  公开（公告）日：1976-01-13

  Thiolcarbonates represented by the formula, ##SPC1## Wherein R.sub.1 and R.sub.2 are individually a hydrogen atom or a methyl group, and R.sub.3 is a straight chain or branched chain saturated or unsaturated alkyl group having 1 to 5 carbon atoms or is a benzyl or benzhydryl group which may be nuclear substituted, are quite useful for protecting the amino or imino groups of amines, hydrazines, amino acids and peptides with groups of the formula ##EQU1## The thiolcarbonates can be easily produced by reacting an alkali metal salt of 2-mercaptopyrimidine with phosgene, and reacting the resulting thiolchloroformate with an alcohol (R.sub.3 OH), or by reacting a 2-mercaptopyrimidine with a halocarbonic acid ester.

  巯基碳酸酯的化学式表示为##SPC1##其中R.sub.1和R.sub.2分别为氢原子或甲基基团，R.sub.3为直链或支链饱和或不饱和的有1至5个碳原子的烷基基团，或者为苄基或苄甲基基团，可能有核取代，对于保护氨基或亚胺基团的胺、肼、氨基酸和肽非常有用，具有下述化合物的基团##EQU1##巯基碳酸酯可通过将2-巯基嘧啶的碱金属盐与光气反应，然后将产生的巯基氯甲酸酯与醇（R.sub.3 OH）反应，或者通过将2-巯基嘧啶与卤代羧酸酯反应来轻松制备。
• Organic–inorganic hybrids based on four-electron reduced Keggin β-isomer phosphododecamolybdates and diazines
  作者：Pablo Vitoria、María Ugalde、Juan M. Gutiérrez-Zorrilla、Pascual Román、Antonio Luque、Leire San Felices、Javier García-Tojal

  DOI：10.1039/b207243b

  日期：2003.1.20

  Six salts of diazonium cations (C4H5N2+) with the four-electron reduced β-Keggin phosphododecamolybdate, (1,2-C4H5N2)3[H4PMo12O40]·9H2O (1), (1,3-C4H5N2)2[H5PMo12O40]·(1,3-C4H4N2)·10H2O (2), (1,4-C4H5N2)3[H4PMo12O40]·5H2O (3), (1,2-C4H5N2)3[H4PMo12O40]·2H2O (4), (1,3-C4H5N2)3[H4PMo12O40]·2H2O (5), and (1,4-C4H5N2)2[H5PMo12O40]·½(1,4-C4H4N2)·5H2O (6), have been synthesised in aqueous solution. Compounds 1–3 were obtained photochemically using methanol as electron donor, and compounds 4–6 were prepared using thiophosphate as reducing agent. These compounds contain the four-electron reduced β-Keggin polyanion with a variable degree of protonation. The crystal packing in compound 1 consists of chains formed by pairs of polyanions hydrogen bonded along the [010] direction. The diazonium cations are connected, via NX1–HX1⋯Ow hydrogen bonds, to a ten-membered ring of hydrogen bonded water molecules. The crystal packing in compound 6 is formed by antiparallel chains of polyanions connected through the hydrogen bond OHpoly⋯Opoly along the [010] direction. These polyanion chains are embedded in a 3D-channel structure formed by a helicoidal arrangement of the diazine species hydrogen bonded via the water molecules. The dimensions of these tunnels are approximately 14 × 13.5 Å. Ab initio RHF calculations have been performed on idealised α- and β-Keggin isomers in order to get information about stability and protonation sites and interactions between the organic rings and the surface of the Keggin anions.

  六种重氮阳离子（C4H5N2+）与四电子还原的δ-Keggin 磷十二钼酸盐：(1,2-C4H5N2)3[H4PMo12O40]Â-9H2O (1)、(1,3-C4H5N2)2[H5PMo12O40]Â-(1,3-C4H4N2)Â-10H2O (2)、(1、4-C4H5N2)3[H4PMo12O40]Â-5H2O (3)，(1,2-C4H5N2)3[H4PMo12O40]Â-2H2O (4)，(1,3-C4H5N2)3[H4PMo12O40]Â-2H2O (5)、和 (1,4-C4H5N2)2[H5PMo12O40]Â-½(1,4-C4H4N2)Â-5H2O (6) 在水溶液中合成。化合物 1â3 是以甲醇为电子供体通过光化学方法获得的，化合物 4â6 是以硫代磷酸盐为还原剂制备的。这些化合物含有质子化程度不同的四电子还原δ-凯金多阴离子。化合物 1 的晶体结构由多阴离子对沿 [010] 方向氢键连接形成的链组成。重氮阳离子通过 NX1âHX1â¯Ow 氢键与氢键水分子的十元环相连。化合物 6 的晶体堆积是由沿着 [010] 方向通过氢键 OHpolyâ¯Opoly 连接的反平行多阴离子链形成的。这些多阳离子链嵌入了由通过水分子氢键连接的重氮物种螺旋状排列形成的三维通道结构中。这些通道的尺寸约为 14âââ13.5 à 。我们对理想化的 δ- 和 δ²-Keggin 异构体进行了 Ab initio RHF 计算，以获得有关稳定性、质子化位点以及有机环与 Keggin 阴离子表面之间相互作用的信息。
• Process for bromination of pyrimidine
  申请人：Eli Lilly and Company

  公开号：US03956301A1

  公开（公告）日：1976-05-11

  The process for brominating pyrimidine which comprises reacting bromine at an elevated temperature with the hydrogen halide addition salt of pyrimidine in an organic solvent substantially inert to the action of bromine under the conditions of the process. The process is also shown to be applicable to other nitrogen-containing heterocycles.

  用溴化物溴化嘧啶的过程包括在有机溶剂中，在该过程的条件下，高温下与嘧啶的氢卤化物加成盐反应。该过程还被证明适用于其他含氮杂环化合物。
• Tetrahydro-4H-pyrido[1,2-a] pyrimidines useful as HIV integrase inhibitors
  申请人：Crescenzi Benedetta

  公开号：US20080176869A1

  公开（公告）日：2008-07-24

  Tetrahydro-4H-pyrido[1,2-a]pyrimidines and related compounds of Formula A: are described as inhibitors of HIV integrase and inhibitors of HIV replication, wherein n is an integer equal to zero, 1, 2 or 3, and R 1 , R 3 , R 4 , R 12 , R 14 , R 16 , R 30 , R 32 , R 34 and R 36 are defined herein. These compounds are useful in the prevention and treatment of infection by HIV and in the prevention, delay in the onset, and treatment of AIDS. The compounds are employed against HIV infection and AIDS as compounds per se or in the form of pharmaceutically acceptable salts. The compounds and their salts can be employed as ingredients in pharmaceutical compositions, optionally in combination with other antivirals, immunomodulators, antibiotics or vaccines.

  化合物A的四氢-4H-吡啶并[1,2-a]嘧啶和相关化合物被描述为HIV整合酶抑制剂和HIV复制抑制剂，其中n是等于0、1、2或3的整数，R1、R3、R4、R12、R14、R16、R30、R32、R34和R36在此定义。这些化合物对于预防和治疗HIV感染以及预防、延迟发病和治疗艾滋病非常有用。这些化合物可作为化合物本身或作为药物可接受的盐形式用于对抗HIV感染和艾滋病。这些化合物及其盐可作为药物组合中的成分，可选择与其他抗病毒药物、免疫调节剂、抗生素或疫苗组合使用。