N-(3-chloro-4-fluorophenyl)-4-(2-chlorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide | 1135237-32-9

• 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: N-(3-chloro-4-fluorophenyl)-4-(2-chlorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• 英文别名: N-(3-chloro-4-fluorophenyl)-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• CAS: 1135237-32-9
• 化学式: C₁₈H₁₄Cl₂FN₃OS
• 分子量: 410.299
• InChiKey: QQLSRWADRJPXMX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  26
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  85.2
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  N-(3-chloro-4-fluorophenyl)-2-acetylacetamide 、 2-氯苯甲醛 、 硫脲 在 盐酸 作用下， 以 乙醇 、 水 为溶剂， 反应 6.0h， 以55%的产率得到N-(3-chloro-4-fluorophenyl)-4-(2-chlorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
  参考文献：
  名称：

  Synthesis, characterization, anticancer activity, and QSAR-studies of some new tetrahydropyrimidines

  摘要：

  Several new substituted 1,2,3,4 tetrahydropyrimidine derivatives have been synthesized and evaluated for their in vitro anticancer activity on various cell lines. Some of the molecules have exhibited significantly potent inhibition on several cell lines. To find out inter correlation between anticancer activity and molecular descriptors, QSAR study was carried out. Molecular descriptors used for the study were ClogP (lipophilic), CMR (steric), and polarity (electronic). Anticancer activity is expressed in the form of LogGI(50) (+). Activity on different cell lines was independently correlated with molecular descriptors. On the basis of the results, significant correlation between anticancer activity on some of the cell lines and molecular descriptor was observed.

  DOI：

  10.1007/s00044-010-9481-4

文献信息

• Synthesis, characterization, anticancer activity, and QSAR-studies of some new tetrahydropyrimidines
  作者：N. C. Desai、M. T. Chhabaria、Amit Dodiya、Ajit M. Bhavsar、B. B. Baldaniya

  DOI：10.1007/s00044-010-9481-4

  日期：2011.11

  Several new substituted 1,2,3,4 tetrahydropyrimidine derivatives have been synthesized and evaluated for their in vitro anticancer activity on various cell lines. Some of the molecules have exhibited significantly potent inhibition on several cell lines. To find out inter correlation between anticancer activity and molecular descriptors, QSAR study was carried out. Molecular descriptors used for the study were ClogP (lipophilic), CMR (steric), and polarity (electronic). Anticancer activity is expressed in the form of LogGI(50) (+). Activity on different cell lines was independently correlated with molecular descriptors. On the basis of the results, significant correlation between anticancer activity on some of the cell lines and molecular descriptor was observed.