4-Isobutylamino-1H-pyrimidin-2-one | 119608-70-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 4-Isobutylamino-1H-pyrimidin-2-one
• 英文别名: 2(1H)-Pyrimidinone, 4-[(2-methylpropyl)amino]-；6-(2-methylpropylamino)-1H-pyrimidin-2-one
• CAS: 119608-70-7
• 化学式: C₈H₁₃N₃O
• 分子量: 167.211
• InChiKey: FYJBQIUCGAKDRW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  53.5
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  tosylethylazide 、 4-Isobutylamino-1H-pyrimidin-2-one 生成 1-(2-Azido-ethyl)-4-isobutylamino-1H-pyrimidin-2-one
  参考文献：
  名称：

  13C and15N NMR chemical shift assignments ofN-1-(2- azidoethyl)-4-R-pyrimidin-2-ones by1H,X HMQ(B)C withz-gradient selection

  摘要：

  C-13 and N-15 NMR chemical shift assignments based on z-gradient selected H-1,X (X = C-13 and N-15) HMQC and NMBC experiments are reported for N-1-(2-azidoethyl)pyrimidin-2-one (ring system of cytosine), its five 4-R derivatives [where R = NH2, OCH3, N(CH2)(4), NHCH2CH(CH3)(2) and N(CH3)(2)] and 2-azidoethyl tosylate. The possibilities of detecting all nitrogens in these molecules containing (i) an azido group at N-1 and (ii) an electronegative substituent at C-4 are limited. First, the terminal nitrogen of the azido group is difficult to observe because the nearest proton (in a CH2 group) is located four bonds away from it. Second, in contrast to N-1, N-3 in N-1-(2-azido-ethyl)-4-pyrimidin-2-ones remained undetected. For that reason, an unsubstituted derivative (R = H) was also prepared, where N-3 was easily observed. (C) 1998 John Wiley & Sons, Ltd.

  DOI：

  10.1002/(sici)1097-458x(199806)36:6<442::aid-omr314>3.0.co;2-g
• 作为产物：
  描述：

  (S)-3-Methyl-2-(2-oxo-1,2-dihydro-pyrimidin-4-ylamino)-butyric acid 在 丙酮 作用下， 以73%的产率得到4-Isobutylamino-1H-pyrimidin-2-one
  参考文献：
  名称：

  Celewicz, Lech; Spychala, Jaroslaw; Golankiewicz, Krzysztof, Synthetic Communications, 1987, vol. 17, # 16, p. 1939 - 1950

  摘要：

  DOI：

文献信息

• CELEWICZ, LECH;SPYCHALA, JAROSLAW;GOLANKIEWICZ, KRZYSZTOF, SYNTH. COMMUN., 17,(1987) N 16, 1939-1950
  作者：CELEWICZ, LECH、SPYCHALA, JAROSLAW、GOLANKIEWICZ, KRZYSZTOF

  DOI：——

  日期：——
• 13C and15N NMR chemical shift assignments ofN-1-(2- azidoethyl)-4-R-pyrimidin-2-ones by1H,X HMQ(B)C withz-gradient selection
  作者：Erkki Kolehmainen、Kari Lappalainen、David Šaman、Antonin Holý、Jaroslav Günter

  DOI：10.1002/(sici)1097-458x(199806)36:6<442::aid-omr314>3.0.co;2-g

  日期：1998.6

  C-13 and N-15 NMR chemical shift assignments based on z-gradient selected H-1,X (X = C-13 and N-15) HMQC and NMBC experiments are reported for N-1-(2-azidoethyl)pyrimidin-2-one (ring system of cytosine), its five 4-R derivatives [where R = NH2, OCH3, N(CH2)(4), NHCH2CH(CH3)(2) and N(CH3)(2)] and 2-azidoethyl tosylate. The possibilities of detecting all nitrogens in these molecules containing (i) an azido group at N-1 and (ii) an electronegative substituent at C-4 are limited. First, the terminal nitrogen of the azido group is difficult to observe because the nearest proton (in a CH2 group) is located four bonds away from it. Second, in contrast to N-1, N-3 in N-1-(2-azido-ethyl)-4-pyrimidin-2-ones remained undetected. For that reason, an unsubstituted derivative (R = H) was also prepared, where N-3 was easily observed. (C) 1998 John Wiley & Sons, Ltd.
• Celewicz, Lech; Spychala, Jaroslaw; Golankiewicz, Krzysztof, Synthetic Communications, 1987, vol. 17, # 16, p. 1939 - 1950
  作者：Celewicz, Lech、Spychala, Jaroslaw、Golankiewicz, Krzysztof

  DOI：——

  日期：——