1-Methoxy-1-methyl-3-(4-methylphenyl)urea | 90873-43-1

• 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-Methoxy-1-methyl-3-(4-methylphenyl)urea
• CAS: 90873-43-1
• 化学式: C₁₀H₁₄N₂O₂
• mdl: MFCD24389125
• 分子量: 194.233
• InChiKey: KMZRVRXZFCBMHN-UHFFFAOYSA-N

物化性质

• 密度：
  1.149±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  41.6
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-Methoxy-1-methyl-3-(4-methylphenyl)urea 、 环己甲腈 在 2-氯吡啶 、 三氟甲磺酸酐 作用下， 以 二氯甲烷 为溶剂， 以70%的产率得到N-(4-cyclohexyl-6-methylquinazolin-2-yl)-N,O-dimethylhydroxylamine
  参考文献：
  名称：

  Synthesis of Densely Substituted Pyrimidine Derivatives

  摘要：

  The direct condensation of cyanic acid derivatives with N-vinyl/aryl amides affords the corresponding C4-hetcroatom substituted pyrimidines. The use of cyanic bromide and thiocynatomethane in this chemistry provides versatile azaheterocycles poised for further derivatization. The synthesis of a variety of previously inaccessible C2- and C4-pyrimidine derivatives using this methodology is described.

  DOI：

  10.1021/jo9017149

文献信息

• Structural interaction fingerprint
  申请人：Deng Zhan

  公开号：US20070020642A1

  公开（公告）日：2007-01-25

  Disclosed is a method for representing and analyzing 3D target molecule-ligand intermolecular interactions. The method generates structural interaction fingerprints (SIFts) that convert three-dimensional structural interaction information into linear information strings that contains a plurality of information blocks; each of which in turn containing a plurality of information units. By assigning to each information unit a calculated value to represent the characteristic of a set of intermolecular interactions occurring at each selected position (i.e., a position on the target molecule at which intermolecular interaction occurs), a SIFt of the target molecule-ligand complex is constructed.
• Synthesis of Densely Substituted Pyrimidine Derivatives
  作者：Omar K. Ahmad、Matthew D. Hill、Mohammad Movassaghi

  DOI：10.1021/jo9017149

  日期：2009.11.6

  The direct condensation of cyanic acid derivatives with N-vinyl/aryl amides affords the corresponding C4-hetcroatom substituted pyrimidines. The use of cyanic bromide and thiocynatomethane in this chemistry provides versatile azaheterocycles poised for further derivatization. The synthesis of a variety of previously inaccessible C2- and C4-pyrimidine derivatives using this methodology is described.