5-Acetyl-4-(4-isopropylphenyl)-6-methyl-3,4-dihydropyrimidin-2(1H)-one

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 5-Acetyl-4-(4-isopropylphenyl)-6-methyl-3,4-dihydropyrimidin-2(1H)-one
• 英文别名: 5-acetyl-6-methyl-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidin-2-one
• 化学式: C₁₆H₂₀N₂O₂
• 分子量: 272.347
• InChiKey: RBKLNAIMCBGZPJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  58.2
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  尿素 、 4-异丙基苯甲醛 、 乙酰丙酮 在 magnesium sulfate 作用下， 反应 1.25h， 以81%的产率得到5-Acetyl-4-(4-isopropylphenyl)-6-methyl-3,4-dihydropyrimidin-2(1H)-one
  参考文献：
  名称：

  Anhydrous Magnesium Sulfate Mediated Solvent-Free Synthesis of Dihydropyrimidin-2(1H)-ones at Ambient Temperature

  摘要：

  本文介绍了一种以无水硫酸镁为介质的无溶剂方案，用于在常温下合成二氢嘧啶酮（Biginelli 化合物）。

  DOI：

  10.1071/ch07097

文献信息

• Anhydrous Magnesium Sulfate Mediated Solvent-Free Synthesis of Dihydropyrimidin-2(1H)-ones at Ambient Temperature
  作者：D. M. Pore、U. V. Desai、T. S. Thopate、P. P. Wadgaonkar

  DOI：10.1071/ch07097

  日期：——

  An anhydrous magnesium sulfate mediated solvent-free protocol is described for the synthesis of dihydropyrimidinones (Biginelli compounds) at ambient temperature.

  本文介绍了一种以无水硫酸镁为介质的无溶剂方案，用于在常温下合成二氢嘧啶酮（Biginelli 化合物）。
• Dihydropyrimidones: A ligands urease recognition study and mechanistic insight through in vitro and in silico approach
  作者：Farman Ali Khan、Shahbaz Shamim、Nisar Ullah、Muhammad Arif Lodhi、Khalid Mohammed Khan、Kanwal、Farman Ali、Sahib Gul Afridi、Shahnaz Perveen、Ajmal Khan

  DOI：10.1007/s00044-020-02643-z

  日期：2021.1

  Scaffold varied dihydropyrimidone derivatives1-20were evaluated for their selective urease inhibitory kinetics potential. Compounds1,2,3,4,5,6, and12were found to be the most promising urease inhibitors and showed the inhibition (K(i)values) within the range of 9.9 +/- 0.5 to 18.3 +/- 0.4 mu M. Lineweaver-Burk plot, Dixon plot and their secondary replots confirm that all these molecules have followed competitive mode of inhibition. Docking arrangements (MOE) revealed that all the ligands bind in the active site and therefore compete with substrate urea. Molecular docking studies of all compounds have confirmed the binding interactions of various ligands with the amino acid residues as well as Ni atoms of active site. Furthermore, these compounds1-20were also tested for their cytotoxicity against human neutrophils and plants and were found to be non-toxic.