7-(4-fluorophenyl)-3-methylpyrido-[2,3-d]pyrimidine-2,4(1H,3H)-dione | 1200948-88-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 7-(4-fluorophenyl)-3-methylpyrido-[2,3-d]pyrimidine-2,4(1H,3H)-dione
• 英文别名: 7-(4-fluorophenyl)-3-methylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione；7-(4-fluorophenyl)-3-methyl-1H-pyrido[2,3-d]pyrimidine-2,4-dione
• CAS: 1200948-88-4
• 化学式: C₁₄H₁₀FN₃O₂
• 分子量: 271.251
• InChiKey: BYLXWUDOKWNFNQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  20
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  62.3
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  6-amino-5-formyl-2-methoxy-3-methylpyrimidin-4(3H)-one 、 4-氟苯乙酮 在 三氟化硼乙醚 作用下， 反应 0.01h， 以60%的产率得到7-(4-fluorophenyl)-3-methylpyrido-[2,3-d]pyrimidine-2,4(1H,3H)-dione
  参考文献：
  名称：

  Four 7-aryl-substituted pyrido[2,3-d]pyrimidine-2,4(1H,3H)-diones: similar molecular structures but different crystal structures

  摘要：

  Molecules of 1,3-dimethyl-7-(4-methylphenyl)pyrido[2,3-d]-pyrimidine- 2,4(1H, 3H)-dione, C16H15N3O2, (I), are linked by paired C-H center dot center dot center dot O hydrogen bonds to form centrosymmetric R-2(2)(10) dimers, which are linked into chains by a single pi-pi stacking interaction. A single C-H center dot center dot center dot O hydrogen bond links the molecules of 7-(biphenyl-4-yl)-1,3-dimethylpyrido[2,3-d] pyrimidine-2,4(1H,3H)-dione, C21H17N3O2, (II), into C(10) chains, which are weakly linked into sheets by a pi-pi stacking interaction. In 7-(4-fluorophenyl)-3-methyl-pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione, C14H10FN3O2, (III), an N-H center dot center dot center dot O hydrogen bond links the molecules into C(6) chains, which are linked into sheets by a pi-pi stacking interaction. The molecules of 7-(4-methoxyphenyl)-3-methyl-pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione, C15H13N3O3, (IV), are also linked into C(6) chains by an N-H center dot center dot center dot O hydrogen bond, but here the chains are linked into sheets by a combination of two independent C-H center dot center dot center dot pi (arene) hydrogen bonds.

  DOI：

  10.1107/s0108270109005514

文献信息

• Four 7-aryl-substituted pyrido[2,3-<i>d</i>]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-diones: similar molecular structures but different crystal structures
  作者：Jorge Trilleras、Jairo Quiroga、Justo Cobo、Michael B. Hursthouse、Christopher Glidewell

  DOI：10.1107/s0108270109005514

  日期：2009.4.15

  Molecules of 1,3-dimethyl-7-(4-methylphenyl)pyrido[2,3-d]-pyrimidine- 2,4(1H, 3H)-dione, C16H15N3O2, (I), are linked by paired C-H center dot center dot center dot O hydrogen bonds to form centrosymmetric R-2(2)(10) dimers, which are linked into chains by a single pi-pi stacking interaction. A single C-H center dot center dot center dot O hydrogen bond links the molecules of 7-(biphenyl-4-yl)-1,3-dimethylpyrido[2,3-d] pyrimidine-2,4(1H,3H)-dione, C21H17N3O2, (II), into C(10) chains, which are weakly linked into sheets by a pi-pi stacking interaction. In 7-(4-fluorophenyl)-3-methyl-pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione, C14H10FN3O2, (III), an N-H center dot center dot center dot O hydrogen bond links the molecules into C(6) chains, which are linked into sheets by a pi-pi stacking interaction. The molecules of 7-(4-methoxyphenyl)-3-methyl-pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione, C15H13N3O3, (IV), are also linked into C(6) chains by an N-H center dot center dot center dot O hydrogen bond, but here the chains are linked into sheets by a combination of two independent C-H center dot center dot center dot pi (arene) hydrogen bonds.