Methyl 3-butyl-4,6-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate | 1158807-04-5

• 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: Methyl 3-butyl-4,6-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• CAS: 1158807-04-5
• 化学式: C₁₂H₂₀N₂O₃
• 分子量: 240.302
• InChiKey: ZPHBKWPYGBKNJI-UHFFFAOYSA-N

物化性质

• 熔点：
  72 °C(Solvent: Dichloromethane)
• 沸点：
  392.4±42.0 °C(predicted)
• 密度：
  1.056±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  58.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  正溴丁烷 、 甲基4,6-二甲基-2-氧代-1,2,3,4-四氢-5-嘧啶羧酸酯 在 sodium hydroxide 、 四丁基硫酸氢铵 作用下， 以 水 为溶剂， 以83%的产率得到Methyl 3-butyl-4,6-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
  参考文献：
  名称：

  N1-Alkylated 3,4-dihydropyrimidine-2(1H)-ones: Convenient one-pot selective synthesis and evaluation of their calcium channel blocking activity

  摘要：

  It has been found that selective N1-alkylation of 3,4-dihydropyrimidine-2(1H)-ones can be achieved under solvent-less, mild phase transfer catalytic (PTC) conditions with tetrabutylammonium hydrogen sulfate and 50% aqueous NaOH as the catalyst and base, respectively. The procedure is tolerant to substitutional variation at key diversity points on the pyrimidinone moiety. (C) 2008 Elsevier Masson SAS All rights reserved.

  DOI：

  10.1016/j.ejmech.2008.10.002

文献信息

• N1-Alkylated 3,4-dihydropyrimidine-2(1H)-ones: Convenient one-pot selective synthesis and evaluation of their calcium channel blocking activity
  作者：Kamaljit Singh、Divya Arora、Elizabeth Poremsky、Jazmyne Lowery、Robert S. Moreland

  DOI：10.1016/j.ejmech.2008.10.002

  日期：2009.5

  It has been found that selective N1-alkylation of 3,4-dihydropyrimidine-2(1H)-ones can be achieved under solvent-less, mild phase transfer catalytic (PTC) conditions with tetrabutylammonium hydrogen sulfate and 50% aqueous NaOH as the catalyst and base, respectively. The procedure is tolerant to substitutional variation at key diversity points on the pyrimidinone moiety. (C) 2008 Elsevier Masson SAS All rights reserved.