N-(4,6-diethoxypyrimidin-2-yl)-thiourea | 103181-47-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: N-(4,6-diethoxypyrimidin-2-yl)-thiourea
• 英文别名: (4,6-Diethoxypyrimidin-2-yl)thiourea
• CAS: 103181-47-1
• 化学式: C₉H₁₄N₄O₂S
• 分子量: 242.302
• InChiKey: WBJJFKUWLSPOSM-UHFFFAOYSA-N

物化性质

• 沸点：
  433.2±48.0 °C(Predicted)
• 密度：
  1.309±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  114
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  N-(4,6-diethoxypyrimidin-2-yl)-thiourea 在 溴 、 三乙胺 作用下， 生成
  参考文献：
  名称：

  合成和评估一系列新的取代的酰基（硫）脲和噻二唑[2,3-a]嘧啶衍生物，它们是流感病毒神经氨酸酶的有效抑制剂。

  摘要：

  制备了一系列取代的酰基（硫）脲和2H-1,2,4-噻二唑[2,3-a]嘧啶衍生物，并测试了它们的细胞培养和对流感病毒的酶活性。它们的体外神经氨酸酶抑制活性与培养细胞中的相应活性高度吻合，并且被评价为有效的神经氨酸酶抑制剂。在显示IC（50）s <0.1microM的类似物中，有16和60被进一步研究，认为它们具有未来发展的最大潜力。描述了代表性化合物的分子对接工作，以提供对其作用机理的更多见解，并进一步使本文中该新系列的观察合理化，该新系列代表了新型的高效和选择性的流感病毒抑制剂。

  DOI：

  10.1016/j.bmc.2006.08.034
• 作为产物：
  描述：

  、 potassium thioacyanate 以 水 、 乙腈 为溶剂， 生成 N-(4,6-diethoxypyrimidin-2-yl)-thiourea
  参考文献：
  名称：

  A novel class of potent influenza virus inhibitors: Polysubstituted acylthiourea and its fused heterocycle derivatives

  摘要：

  A series of polysubstituted and fused heterocycle derivatives of acylthiourea was prepared and the biological activity against influenza virus was evaluated. Of the analogues that demonstrated IC(50)s < 0.1 mu M, acylthiourea derivatives 16 and 50 were further investigated as candidates with the most potential for future development. The SAR of these compounds are discussed and they represent a novel class of highly potent and selective inhibitors of influenza virus. (c) 2005 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2005.09.033

文献信息

• Preparation of oxyguanidines
  申请人：Bayer Aktiengesellschaft

  公开号：US04980469A1

  公开（公告）日：1990-12-25

  A process for the preparation of an oxyguanidine of the formula ##STR1## in which R.sup.1 is an organic radical, R.sup.2, R.sup.3 and R.sup.4 each is hydrogen or an organic or inorganic substituent, X is N or CH, Y is N or CR.sup.3, and Z is N or CR.sup.4, comprising reacting ##STR2## in which R.sup.5 is optionally substituted alkyl or aralkyl, or its hydrogen halide, with a hydroxylamine derivative of the formula H.sub.2 N--O--R.sup.1 (III) at a temperature between about 0.degree. C. and 150.degree. C. New isothioureas of the formula ##STR3## are also shown.

  一种制备式为##STR1##的氧基胍化物的方法，其中R.sup.1是有机基团，R.sup.2、R.sup.3和R.sup.4均为氢或有机或无机取代基，X是N或CH，Y是N或CR.sup.3，Z是N或CR.sup.4，包括将##STR2##与式为H.sub.2 N-O-R.sup.1(III)的羟胺衍生物在0℃至150℃之间的温度下反应，其中R.sup.5是可选择的取代烷基或芳基烷基，或其氢卤化物。还显示了新的异硫脲化合物的式为##STR3##。
• US4980469A
  申请人：——

  公开号：US4980469A

  公开（公告）日：1990-12-25
• US5086177A
  申请人：——

  公开号：US5086177A

  公开（公告）日：1992-02-04
• A novel class of potent influenza virus inhibitors: Polysubstituted acylthiourea and its fused heterocycle derivatives
  作者：Chuanwen Sun、Hai Huang、Meiqing Feng、Xunlong Shi、Xiaodong Zhang、Pei Zhou

  DOI：10.1016/j.bmcl.2005.09.033

  日期：2006.1

  A series of polysubstituted and fused heterocycle derivatives of acylthiourea was prepared and the biological activity against influenza virus was evaluated. Of the analogues that demonstrated IC(50)s < 0.1 mu M, acylthiourea derivatives 16 and 50 were further investigated as candidates with the most potential for future development. The SAR of these compounds are discussed and they represent a novel class of highly potent and selective inhibitors of influenza virus. (c) 2005 Published by Elsevier Ltd.
• Synthesis and evaluation of a new series of substituted acyl(thio)urea and thiadiazolo [2,3-a] pyrimidine derivatives as potent inhibitors of influenza virus neuraminidase
  作者：Chuanwen Sun、Xiaodong Zhang、Hai Huang、Pei Zhou

  DOI：10.1016/j.bmc.2006.08.034

  日期：2006.12

  A series of substituted acyl(thio)urea and 2H-1,2,4-thiadiazolo [2,3-a] pyrimidine derivatives were prepared and both of their cell culture and enzymatic activity toward influenza virus were tested. Their in vitro neuraminidase inhibitory activities were in good agreement with the corresponding activities in cultured cells and they were evaluated as potent neuraminidase inhibitors. Of the analogues

  制备了一系列取代的酰基（硫）脲和2H-1,2,4-噻二唑[2,3-a]嘧啶衍生物，并测试了它们的细胞培养和对流感病毒的酶活性。它们的体外神经氨酸酶抑制活性与培养细胞中的相应活性高度吻合，并且被评价为有效的神经氨酸酶抑制剂。在显示IC（50）s <0.1microM的类似物中，有16和60被进一步研究，认为它们具有未来发展的最大潜力。描述了代表性化合物的分子对接工作，以提供对其作用机理的更多见解，并进一步使本文中该新系列的观察合理化，该新系列代表了新型的高效和选择性的流感病毒抑制剂。