4-(4-fluoro-phenyl)-3-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester | 1263474-45-8

• 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: 4-(4-fluoro-phenyl)-3-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
• 英文别名: ethyl 4-(4-fluorophenyl)-3-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• CAS: 1263474-45-8
• 化学式: C₁₄H₁₅FN₂O₃
• 分子量: 278.283
• InChiKey: XFDGPWHOXLKPTQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  58.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  在 盐酸 作用下， 以 四氢呋喃 、 水 为溶剂， 以97%的产率得到4-(4-fluoro-phenyl)-3-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
  参考文献：
  名称：

  DIHYDROPYRIMIDONE AMIDES AS P2X7 MODULATORS

  摘要：

  化合物的公式I：或其药用盐，其中m、n、R1、R2、R3、R4、R5、Ra和Rb的定义如本文所述。还公开了制备这些化合物的方法以及利用这些化合物治疗与P2X7嘌呤受体相关的疾病的方法。

  公开号：

  US20110028502A1

文献信息

• Dihydropyrimidone amides as P2X7 modulators
  申请人：Brotherton-Pleiss Christine E.

  公开号：US08435990B2

  公开（公告）日：2013-05-07

  Compounds of the formula I: or pharmaceutically acceptable salts thereof, wherein m, n, R1, R2, R3, R4, R5, Ra and Rb are as defined herein. Also disclosed are methods of making the compounds and using the compounds for treatment of diseases associated with the P2X7 purinergic receptor.

  公式I的化合物或其药学上可接受的盐，其中m、n、R1、R2、R3、R4、R5、Ra和Rb的定义如本文所述。还披露了制备这些化合物的方法，并使用这些化合物治疗与P2X7嘌呤能受体相关的疾病。
• Determination of enantiodiscrimination of chiral acids and tetrahydropyrimidine derivatives by bis-thiourea derived chiral solvating agents by NMR spectroscopy
  作者：Astha M. Dwivedi、Ashutosh V. Bedekar

  DOI：10.1016/j.tet.2023.133501

  日期：2023.7

  Synthesis of four derivatives of chiral bis-thiourea have been prepared from (S)-(1- isocyanatoethyl)benzene and diamines. The bis-thiourea derivatives were scanned as Chiral Solvating Agents (CSA) for detecting discrimination of optically pure acids by 1H NMR spectroscopy. Addition of amine during NMR experiments was found essential to effect deprotonation of carboxylic acid substrates. The present

  已经从(S)-(1-异氰酸基乙基)苯和二胺制备了四种手性双硫脲衍生物的合成。双硫脲衍生物作为手性溶剂化剂 (CSA) 进行扫描，用于通过 1 H NMR 光谱检测光学纯酸的鉴别。发现在 NMR 实验期间添加胺对于影响羧酸底物的去质子化至关重要。发现本 CSA 对中性分析物（例如四氢嘧啶衍生物）显示出有效的手性鉴别。此外，它们在 1,4-二氢吡啶羧酸（心血管药物盐酸贝尼地平和布洛芬的中间体）的情况下显示出良好的分子识别。
• US8435990B2
  申请人：——

  公开号：US8435990B2

  公开（公告）日：2013-05-07
• [EN] DIHYDROPYRIMIDONE AMIDES AS P2X7 MODULATORS<br/>[FR] AMIDES DE DIHYDROPYRIMIDONE UTILISÉS COMME MODULATEURS P2X7
  申请人：HOFFMANN LA ROCHE

  公开号：WO2011012592A1

  公开（公告）日：2011-02-03

  Compounds of the formula (I) or pharmaceutically acceptable salts thereof, wherein m, n, R1, R2, R3, R4, R5, Ra and Rb are as defined herein. Also disclosed are methods of making the compounds and using the compounds for treatment of diseases associated with the P2X7 purinergic receptor.
• DIHYDROPYRIMIDONE AMIDES AS P2X7 MODULATORS
  申请人：Brotherton-Pleiss Christine E.

  公开号：US20110028502A1

  公开（公告）日：2011-02-03

  Compounds of the formula I: or pharmaceutically acceptable salts thereof, wherein m, n, R 1 , R 2 , R 3 , R 4 , R 5 , R a and R b are as defined herein. Also disclosed are methods of making the compounds and using the compounds for treatment of diseases associated with the P2X7 purinergic receptor.

  化合物的公式I：或其药用盐，其中m、n、R1、R2、R3、R4、R5、Ra和Rb的定义如本文所述。还公开了制备这些化合物的方法以及利用这些化合物治疗与P2X7嘌呤受体相关的疾病的方法。