6-amino-3-methyl-5-nitroso-2-(pyrrolidin-1-yl)pyrimidin-4(3H)-one | 18002-09-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 6-amino-3-methyl-5-nitroso-2-(pyrrolidin-1-yl)pyrimidin-4(3H)-one
• 英文别名: 6-Amino-3-methyl-5-nitroso-2-pyrrolidin-1-ylpyrimidin-4-one
• CAS: 18002-09-0
• 化学式: C₉H₁₃N₅O₂
• 分子量: 223.235
• InChiKey: UVQTZZIWUGEACH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.4
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  91.4
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  四氢吡咯 、 4-amino-1,6-dihydro-1-methyl-2-methylthio-5-nitroso-6-oxo-pyrimidine 以 甲醇 为溶剂， 以87%的产率得到6-amino-3-methyl-5-nitroso-2-(pyrrolidin-1-yl)pyrimidin-4(3H)-one
  参考文献：
  名称：

  A hydrogen-bonded ribbon in 6-amino-3-methyl-5-nitroso-2-(pyrrolidin-1-yl)pyrimidin-4(3H)-one monohydrate and hydrogen-bonded sheets in 6-amino-2-dimethylamino-3-methyl-5-nitrosopyrimidin-4(3H)-one monohydrate

  摘要：

  In each of 6-amino-3-methyl-5-nitroso-2-(pyrrolidin-1-yl)pyrimidin-4(3H)-one monohydrate, C9H13N5O2 center dot H2O, (I), and 6-amino-2-dimethylamino-3-methyl-5-nitrosopyrimidin-4(3H)-one monohydrate, C7H11N5O2 center dot(HO)-O-2, (II), the interatomic distances indicate significant polarization of the electronic structures of the pyrimidinone molecules. In each compound, the organic component contains an intramolecular N-H center dot center dot center dot O hydrogen bond. The molecular components in (I) are linked by a combination of two-centre O-H center dot center dot center dot O, O-H center dot center dot center dot N and N-H center dot center dot center dot O hydrogen bonds and a three-centre O-H center dot center dot center dot(NO) hydrogen bond to form a broad ribbon containing five distinct ring motifs. In compound (II), three intermolecular hydrogen bonds, one each of the O-H center dot center dot center dot O, O-H center dot center dot center dot N and N-H center dot center dot center dot O types, link the molecules into sheets containing equal numbers of centrosymmetric R-4(4)(10) and R-10(8)(34) rings.

  DOI：

  10.1107/s0108270109039018

文献信息

• A hydrogen-bonded ribbon in 6-amino-3-methyl-5-nitroso-2-(pyrrolidin-1-yl)pyrimidin-4(3<i>H</i>)-one monohydrate and hydrogen-bonded sheets in 6-amino-2-dimethylamino-3-methyl-5-nitrosopyrimidin-4(3<i>H</i>)-one monohydrate
  作者：Fabían Orozco、Braulio Insuasty、Justo Cobo、Christopher Glidewell

  DOI：10.1107/s0108270109039018

  日期：2009.11.15

  In each of 6-amino-3-methyl-5-nitroso-2-(pyrrolidin-1-yl)pyrimidin-4(3H)-one monohydrate, C9H13N5O2 center dot H2O, (I), and 6-amino-2-dimethylamino-3-methyl-5-nitrosopyrimidin-4(3H)-one monohydrate, C7H11N5O2 center dot(HO)-O-2, (II), the interatomic distances indicate significant polarization of the electronic structures of the pyrimidinone molecules. In each compound, the organic component contains an intramolecular N-H center dot center dot center dot O hydrogen bond. The molecular components in (I) are linked by a combination of two-centre O-H center dot center dot center dot O, O-H center dot center dot center dot N and N-H center dot center dot center dot O hydrogen bonds and a three-centre O-H center dot center dot center dot(NO) hydrogen bond to form a broad ribbon containing five distinct ring motifs. In compound (II), three intermolecular hydrogen bonds, one each of the O-H center dot center dot center dot O, O-H center dot center dot center dot N and N-H center dot center dot center dot O types, link the molecules into sheets containing equal numbers of centrosymmetric R-4(4)(10) and R-10(8)(34) rings.