1-(3,4-dimethylphenyl)-5-(4-methylbenzoyl)-6-methylsulfanyl-4-(2-fluorophenyl)-3,4-dihydropyrimidin-2(1H)-one | 1090979-47-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-(3,4-dimethylphenyl)-5-(4-methylbenzoyl)-6-methylsulfanyl-4-(2-fluorophenyl)-3,4-dihydropyrimidin-2(1H)-one
• 英文别名: 3-(3,4-Dimethylphenyl)-6-(2-fluorophenyl)-5-(4-methylbenzoyl)-4-methylsulfanyl-1,6-dihydropyrimidin-2-one
• CAS: 1090979-47-7
• 化学式: C₂₇H₂₅FN₂O₂S
• 分子量: 460.572
• InChiKey: SRWBQZJZNBZPGG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  33
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  74.7
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  (2-fluorophenyl)chloromethyl isocyanate 、 以 甲苯 为溶剂， 反应 24.0h， 以48%的产率得到1-(3,4-dimethylphenyl)-5-(4-methylbenzoyl)-6-methylsulfanyl-4-(2-fluorophenyl)-3,4-dihydropyrimidin-2(1H)-one
  参考文献：
  名称：

  Heterocyclization of functionalized heterocumulenes with C,N-, C,O-, and C,S-binucleophiles: X. 1-Chloroalkyl isocyanates in the synthesis of new 5-aroyldihydropyrimidines

  摘要：

  Reactions of 1-chlorobenzyl isocyanates with N,S-aroylketene acetals depending on the conditions provide either 5-aroyl-6-methylsulfanyl-3,4-dihyropyrimidin-2(1H)-ones or 5-aroyldihyropyrimidine-2,4(1H,3H)-diones. 1-Aryl-2,2,2-trifluoro-1-chloroethyl isocyanates in a similar condensation gave 5-aroyl-6-methylsulfanyl-2-trifluoromethyl-2,3-dihyropyrimidin-4(1H)-ones.

  DOI：

  10.1134/s1070428009050182

文献信息

• Heterocyclization of functionalized heterocumulenes with C,N-, C,O-, and C,S-binucleophiles: X. 1-Chloroalkyl isocyanates in the synthesis of new 5-aroyldihydropyrimidines
  作者：O. V. Kushnir、V. A. Sukach、M. V. Vovk

  DOI：10.1134/s1070428009050182

  日期：2009.5

  Reactions of 1-chlorobenzyl isocyanates with N,S-aroylketene acetals depending on the conditions provide either 5-aroyl-6-methylsulfanyl-3,4-dihyropyrimidin-2(1H)-ones or 5-aroyldihyropyrimidine-2,4(1H,3H)-diones. 1-Aryl-2,2,2-trifluoro-1-chloroethyl isocyanates in a similar condensation gave 5-aroyl-6-methylsulfanyl-2-trifluoromethyl-2,3-dihyropyrimidin-4(1H)-ones.