2,4-dichloro-5-(2-chloroethyl)-6-methylpyrimidine | 89793-69-1

• 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: 2,4-dichloro-5-(2-chloroethyl)-6-methylpyrimidine
• 英文别名: 2,4-dichloro-5-(2-chloro-ethyl)-6-methyl-pyrimidine；5-(2-chloraethyl)-6-methyl-2,4-dichlorpyrimidin
• CAS: 89793-69-1
• 化学式: C₇H₇Cl₃N₂
• mdl: MFCD25968551
• 分子量: 225.505
• InChiKey: ZEDIRTAHPSPMSW-UHFFFAOYSA-N

物化性质

• 熔点：
  85 °C
• 沸点：
  136 °C(Press: 4 Torr)
• 密度：
  1.407±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.428
• 拓扑面积：
  25.8
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2,4-dichloro-5-(2-chloroethyl)-6-methylpyrimidine 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 碳酸氢钠 、 caesium carbonate 、 sodium iodide 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 ethyl 2-(4-(2-(3-chloro-4-methoxyphenyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-7(6H)-yl)phenyl)acetate
  参考文献：
  名称：

  [EN] NOVEL SUBSTITUTED CONDENSED PYRIMIDINE COMPOUNDS
  [FR] NOUVEAUX COMPOSÉS DE PYRIMIDINE CONDENSÉS SUBSTITUÉS

  摘要：

  公开号：

  WO2015018534A4
• 作为产物：
  描述：

  (Z)-1-(1-(2-oxodihydrofuran-3(2H)-ylidene)ethyl)urea 在 sodium methylate 、 N,N-二甲基苯胺 、 三氯氧磷 作用下， 以 甲醇 为溶剂， 反应 20.0h， 生成 2,4-dichloro-5-(2-chloroethyl)-6-methylpyrimidine
  参考文献：
  名称：

  [EN] NOVEL SUBSTITUTED CONDENSED PYRIMIDINE COMPOUNDS
  [FR] NOUVEAUX COMPOSÉS DE PYRIMIDINE CONDENSÉS SUBSTITUÉS

  摘要：

  公开号：

  WO2015018534A4

文献信息

• NOVEL SUBSTITUTED CONDENSED PYRIMIDINE COMPOUNDS
  申请人：GRÜNENTHAL GMBH

  公开号：US20160152624A1

  公开（公告）日：2016-06-02

  Novel substituted condensed pyrimidine compounds of general formula (I) in which the chemical groupings, substituents and indices are as defined in the description, and to their use as medicaments, in particular as medicaments for the treatment of conditions and diseases that can be treated by inhibition of the PDE4 enzyme.

  本发明涉及一种通式（I）的新型替代的浓缩嘧啶化合物，其中化学基团、取代基和指数如描述中所定义，并且涉及其作为药物的用途，特别是作为治疗可以通过抑制PDE4酶来治疗的疾病和病症的药物。
• 作为JAK激酶抑制剂的吡咯并[2,3-d]嘧啶类衍生物及制备方法和用途
  申请人：中国药科大学

  公开号：CN114292274A

  公开（公告）日：2022-04-08

  本发明公开了具有通式(I)的吡咯并[2，3‑d]嘧啶类衍生物或其可药用的盐作为JAK激酶抑制剂用于预防、治疗或改善包括例如炎性疾病和自身免疫疾病(例如，类风湿性关节炎、银屑病、炎性肠炎疾病、系统性红斑狼疮、牛皮癣、斯耶格伦氏综合征、白塞氏病、多发性硬化等等)以及癌症(例如，巨大淋巴结增生症、淋巴瘤、白血病多发性骨髓瘤或骨髓增生性疾病等等)等等的JAK相关性疾病的药物。本发明化合物具有优良的JAK激酶(Janus Kinase)抑制活性。本发明还提供包含所述化合物及其可药用的盐，药学上可接受的载体或辅料及其制备方法。
• Synthesis, X-ray crystal structure study and antitumoral evaluations of 5,6-disubstituted pyrimidine derivatives
  作者：Tatjana Gazivoda Kraljević、Svjetlana Krištafor、Lidija Šuman、Marijeta Kralj、Simon M. Ametamey、Mario Cetina、Silvana Raić-Malić

  DOI：10.1016/j.bmc.2010.02.023

  日期：2010.4

  5,6-Disubstituted pyrimidine derivatives (3-20) were prepared by intramolecular cyclization reaction of alpha-(1-carbamyliminomethylene)-gamma-butyrolactone (2) with sodium ethoxide and subsequent chemical transformation of 2-hydroxy group in C-5 side chain as well as lithiation reaction for introduction of acyclic side chain at C-6. All compounds were characterized by H-1 NMR, C-13 NMR and mass spectra. Structures of compounds 4, 7 and 14 were unambiguously confirmed by X-ray crystal structural analysis. Supramolecular structures of these three compounds differ significantly. Two N-H center dot center dot center dot O and one C-H center dot center dot center dot O hydrogen bonds in 4 form three-dimensional network. One O-H center dot center dot center dot N hydrogen bond and one pi center dot center dot center dot pi interaction self-assemble the molecules of 7 into sheets. In supramolecular aggregation of 14, only pi center dot center dot center dot pi stacking interactions participate, so forming chains. The compounds were evaluated for their cytostatic activities against human malignant cell lines. Of all tested compounds, 2,4-dimethoxy-5-methoxy-tritylethylpyrimidine (9) and 2,4-dichloro-5-chloroethylpyrimidine (14) exhibited the most prominent inhibitory effects. Furthermore, compound 14 showed marked activity against human colon carcinoma (IC50 = 0.4 mu M). (C) 2010 Elsevier Ltd. All rights reserved.
• EP3030565A1
  申请人：——

  公开号：EP3030565A1

  公开（公告）日：2016-06-15
• US9688683B2
  申请人：——

  公开号：US9688683B2

  公开（公告）日：2017-06-27

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