4-(4-bromophenyl)-6-oxo-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile | 877460-04-3

• 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-bromophenyl)-6-oxo-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile
• CAS: 877460-04-3
• 化学式: C₁₉H₁₁BrF₃N₃OS
• 分子量: 466.281
• InChiKey: OEMPDAXOPDMLSS-UHFFFAOYSA-N

物化性质

• 沸点：
  515.0±60.0 °C(Predicted)
• 密度：
  1.56±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  90.6
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  4-(4-bromophenyl)-6-oxo-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile 在 三乙胺 、 三氯氧磷 作用下， 以 乙腈 为溶剂， 反应 10.0h， 生成
  参考文献：
  名称：

  Parallel synthesis of 5-cyano-6-aryl-2-thiouracil derivatives as inhibitors for hepatitis C viral NS5B RNA-dependent RNA polymerase

  摘要：

  From random screening of our compound libraries, we identified it hit compound with an IC50 of 27 mu M against hepatitis C viral NS5B RNA-dependent RNA polymerase. By using a parallel synthetic strategy, a series of its derivatives were synthesized. From their anti-HCV activity screening, compounds with single digital 3.8 micromolar activity were obtained. (c) 2005 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.bioorg.2005.10.001
• 作为产物：
  描述：

  对溴苯甲醛 在 potassium carbonate 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 10.0h， 生成 4-(4-bromophenyl)-6-oxo-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile
  参考文献：
  名称：

  Parallel synthesis of 5-cyano-6-aryl-2-thiouracil derivatives as inhibitors for hepatitis C viral NS5B RNA-dependent RNA polymerase

  摘要：

  From random screening of our compound libraries, we identified it hit compound with an IC50 of 27 mu M against hepatitis C viral NS5B RNA-dependent RNA polymerase. By using a parallel synthetic strategy, a series of its derivatives were synthesized. From their anti-HCV activity screening, compounds with single digital 3.8 micromolar activity were obtained. (c) 2005 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.bioorg.2005.10.001

文献信息

• Parallel synthesis of 5-cyano-6-aryl-2-thiouracil derivatives as inhibitors for hepatitis C viral NS5B RNA-dependent RNA polymerase
  作者：Yili Ding、Jean-Luc Girardet、Kenneth L. Smith、Gary Larson、Brett Prigaro、Jim Z. Wu、Nanhua Yao

  DOI：10.1016/j.bioorg.2005.10.001

  日期：2006.2

  From random screening of our compound libraries, we identified it hit compound with an IC50 of 27 mu M against hepatitis C viral NS5B RNA-dependent RNA polymerase. By using a parallel synthetic strategy, a series of its derivatives were synthesized. From their anti-HCV activity screening, compounds with single digital 3.8 micromolar activity were obtained. (c) 2005 Elsevier Inc. All rights reserved.