1-[(4-氟苯基)甲基]-5-甲基嘧啶-2,4-二酮 | 849502-01-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: 1-[(4-氟苯基)甲基]-5-甲基嘧啶-2,4-二酮
• 英文名称: 1-(4-fluorobenzyl)-5-methylpyrimidine-2,4(1H,3H)-dione
• 英文别名: 5-methyl-1-(4-fluoro-benzyl)-1H-pyrimidine-2,4-dione；1-[(4-fluorophenyl)methyl]-5-methylpyrimidine-2,4-dione
• CAS: 849502-01-8
• 化学式: C₁₂H₁₁FN₂O₂
• 分子量: 234.23
• InChiKey: AKTFBWCFHDPTKF-UHFFFAOYSA-N

物化性质

• 熔点：
  163-164 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
• 密度：
  1.298±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  49.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-[(4-氟苯基)甲基]-5-甲基嘧啶-2,4-二酮 、 碘甲烷 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成 1-(4-Fluoro-benzyl)-3,5-dimethyl-1H-pyrimidine-2,4-dione
  参考文献：
  名称：

  Molecular Recognition in Structured Matrixes:  Control of Guest Localization in Block Copolymer Films

  摘要：

  We demonstrate the use of molecular recognition to control the spatial distribution of guest molecules within block copolymer films. Block copolymers bearing recognition units were combined with complementary and noncomplementary molecules, and the extent of segregation of these molecules into the different domain types within microphase-separated thin films was quantitatively analyzed using dynamic secondary ion mass spectrometry (SIMS). Complementarity between the guest molecules and the polymer functionalities proved to be a key factor and an efficient tool for directing the segregation preference of the molecules to the different domain types. The effect of segregation preference on the glass transition temperature was studied using differential scanning calorimetry (DSC), and the results corroborate the SIMS findings. In a complementary study, guests with tunable sizes (via dendron substituents) were used to control block copolymer morphology. Morphological characterization using transmission electron microscopy (TEM) and X-ray diffraction reveal that selectivity differences can be directly translated into the ability to obtain different morphologies from recognition unit-functionalized block copolymer scaffolds.

  DOI：

  10.1021/ja055490f
• 作为产物：
  描述：

  胸腺嘧啶 、 4-氟溴苄 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 1-[(4-氟苯基)甲基]-5-甲基嘧啶-2,4-二酮
  参考文献：
  名称：

  Molecular Recognition in Structured Matrixes:  Control of Guest Localization in Block Copolymer Films

  摘要：

  We demonstrate the use of molecular recognition to control the spatial distribution of guest molecules within block copolymer films. Block copolymers bearing recognition units were combined with complementary and noncomplementary molecules, and the extent of segregation of these molecules into the different domain types within microphase-separated thin films was quantitatively analyzed using dynamic secondary ion mass spectrometry (SIMS). Complementarity between the guest molecules and the polymer functionalities proved to be a key factor and an efficient tool for directing the segregation preference of the molecules to the different domain types. The effect of segregation preference on the glass transition temperature was studied using differential scanning calorimetry (DSC), and the results corroborate the SIMS findings. In a complementary study, guests with tunable sizes (via dendron substituents) were used to control block copolymer morphology. Morphological characterization using transmission electron microscopy (TEM) and X-ray diffraction reveal that selectivity differences can be directly translated into the ability to obtain different morphologies from recognition unit-functionalized block copolymer scaffolds.

  DOI：

  10.1021/ja055490f

文献信息

• Aryl pyrimidyl compounds, pharmaceutical compositions comprising them, their use as antimicrobial agents
  申请人：INSTITUT PASTEUR

  公开号：EP1655288A1

  公开（公告）日：2006-05-10

  Molecule responding to formula (I): and its use for the preparation of a medicament for the prevention and/or treatment of a pathology caused by a mycobacteria

  分子对化学式（I）的响应：及其用于制备用于预防和/或治疗由分枝杆菌引起的病理的药物。
• Aryl, Pyrimidyl Compounds, Pharmaceutical Compositions Comprising them, Their Use as Antimicrobial Agents
  申请人：Munier-Lehmann Helene

  公开号：US20080096907A1

  公开（公告）日：2008-04-24

  Substituted aryl pyrimidyl compounds responding to formula (I) and their use for the preparation of a medicament for the prevention and/or treatment of a pathology caused by a mycobacteria.

  本发明涉及哒嗪苯基取代化合物，其符合以下式子（I），以及其用于制备预防和/或治疗由分枝杆菌引起的病理的药物。
• 3-Hydroxypyrimidine-2,4-diones as an Inhibitor Scaffold of HIV Integrase
  作者：Jing Tang、Kasthuraiah Maddali、Mathieu Metifiot、Yuk Y. Sham、Robert Vince、Yves Pommier、Zhengqiang Wang

  DOI：10.1021/jm1014378

  日期：2011.4.14

  Integrase (IN) represents a clinically validated target for the development of antivirals against human immunodeficiency virus (HIV). Inhibitors with a novel structure core are essential for combating resistance associated with known IN inhibitors (IN Is). We have previously disclosed a novel dual inhibitor scaffold of HIV IN and reverse transcriptase (RT). Here we report the complete structure activity relationship (SAR), molecular modeling, and resistance profile of this inhibitor type on IN inhibition. These studies support an antiviral mechanism of dual inhibition against both IN and RT and validate 3-hydroxypyrimidine-2,4-diones as an IN inhibitor scaffold.
• Molecular Recognition in Structured Matrixes:  Control of Guest Localization in Block Copolymer Films
  作者：Roy Shenhar、Hao Xu、Benjamin L. Frankamp、Thomas E. Mates、Amitav Sanyal、Oktay Uzun、Vincent M. Rotello

  DOI：10.1021/ja055490f

  日期：2005.11.23

  We demonstrate the use of molecular recognition to control the spatial distribution of guest molecules within block copolymer films. Block copolymers bearing recognition units were combined with complementary and noncomplementary molecules, and the extent of segregation of these molecules into the different domain types within microphase-separated thin films was quantitatively analyzed using dynamic secondary ion mass spectrometry (SIMS). Complementarity between the guest molecules and the polymer functionalities proved to be a key factor and an efficient tool for directing the segregation preference of the molecules to the different domain types. The effect of segregation preference on the glass transition temperature was studied using differential scanning calorimetry (DSC), and the results corroborate the SIMS findings. In a complementary study, guests with tunable sizes (via dendron substituents) were used to control block copolymer morphology. Morphological characterization using transmission electron microscopy (TEM) and X-ray diffraction reveal that selectivity differences can be directly translated into the ability to obtain different morphologies from recognition unit-functionalized block copolymer scaffolds.