1-(4,6-dimethoxy-5-nitro-pyrimidin-2-yl)-propan-2-one | 69098-63-1

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: 1-(4,6-dimethoxy-5-nitro-pyrimidin-2-yl)-propan-2-one
• 英文别名: 1-(4,6-Dimethoxy-5-nitropyrimidin-2-yl)propan-2-one
• CAS: 69098-63-1
• 化学式: C₉H₁₁N₃O₅
• 分子量: 241.203
• InChiKey: PPNKLVXLKPRYIR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  107
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  1-(4,6-dimethoxy-5-nitro-pyrimidin-2-yl)-propan-2-one 在 哌啶 、 aluminum oxide 、 溶剂黄146 、 2,3-二氯-5,6-二氰基-1,4-苯醌 作用下， 以 苯 为溶剂， 反应 14.0h， 生成
  参考文献：
  名称：

  4-Aryl-5-(pyrimidin-2?-yl)-1,4-dihydropyridines,-1,4-di- and -1,2,3,4-tetrahydropyrimidines

  摘要：

  DOI：

  10.1007/bf01169842
• 作为产物：
  描述：

  5-nitro-4,6-dimethoxy-2-acetonyl-1,2-dihydropyrimidine 在 2,3-二氯-5,6-二氰基-1,4-苯醌 作用下， 以 苯 为溶剂， 反应 3.0h， 以33%的产率得到1-(4,6-dimethoxy-5-nitro-pyrimidin-2-yl)-propan-2-one
  参考文献：
  名称：

  嘧啶系列中的Sigma复合物。3. 5-硝基嘧啶的阴离子西格玛配合物的一些转变

  摘要：

  DOI：

  10.1007/bf00503490

文献信息

• Process for production of substituted aniline compound
  申请人：——

  公开号：US20040034251A1

  公开（公告）日：2004-02-19

  The present invention provides a process for producing a substituted aniline compound represented by the following general formula (6): 1 (in the formula, R 1 , R 2 and R 3 are each independently an alkyl group, an alkoxy group, an alkoxyalkyl group, a haloalkyl group, a carboxyl group, an alkoxycarbonyl group, an alkyl-carboxamide group, a nitro group, an aryl group, an arylalkyl group, an aryloxy group, a halogen atom or a hydrogen atom; and X and Y are each independently a hydrogen atom, an alkyl group, an alkoxy group, an alkoxyalkyl group, a haloalkyl group, a carboxyl group, an alkoxycarbonyl group or a halogen atom), characterized by oxidizing a substituted indole compound represented by the following general formula (3): 2 (in the formula, R 1 , R 2 , R 3 , X and Y have the same definitions as given above) to give rise to the ring opening of indole ring to produce an acetanilide compound represented by the following general formula (4): 3 (in the formula, R 1 , R 2 , R 3 , X and Y have the same definitions as given above; and Ac is an acetyl group) and subjecting this compound to reduction and deacetylation, advantageously in industry.

  本发明提供了一种生产下列通式（6）所代表的取代苯胺化合物的方法：1（在该式中，R1、R2和R3各自独立地表示烷基、烷氧基、烷氧基烷基、卤代烷基、羧基、烷氧羰基、烷基-羧酰胺基、硝基、芳基、芳基烷基、芳氧基、卤素原子或氢原子；X和Y各自独立地表示氢原子、烷基、烷氧基、烷氧基烷基、卤代烷基、羧基、烷氧羰基或卤素原子），其特征在于将下列通式（3）所代表的取代吲哚化合物氧化，使吲哚环开环，产生下列通式（4）所代表的乙酰苯胺化合物：3（在该式中，R1、R2、R3、X和Y具有上述给定的相同定义；Ac是乙酰基），并在工业上有优势地将该化合物进行还原和脱乙酰化。
• Process for producing substituted aniline compound
  申请人：Hiyoshi Hidetaka

  公开号：US20070213532A1

  公开（公告）日：2007-09-13

  The present invention provides a process for producing a substituted aniline compound represented by the following general formula (6): (in the formula, R 1 , R 2 and R 3 are each independently an alkyl group, an alkoxy group, an alkoxyalkyl group, a haloalkyl group, a carboxyl group, an alkoxycarbonyl group, an alkyl-carboxamide group, a nitro group, an aryl group, an arylalkyl group, an aryloxy group, a halogen atom or a hydrogen atom; and X and Y are each independently a hydrogen atom, an alkyl group, an alkoxy group, an alkoxyalkyl group, a haloalkyl group, a carboxyl group, an alkoxycarbonyl group or a halogen atom), characterized by oxidizing a substituted indole compound represented by the following general formula (3): (in the formula, R 1 , R 2 , R 3 , X and Y have the same definitions as given above) to give rise to the ring opening of indole ring to produce an acetanilide compound represented by the following general formula (4): (in the formula, R 1 , R 2 , R 3 , X and Y have the same definitions as given above; and Ac is an acetyl group) and subjecting this compound to reduction and deacetylation, advantageously in industry.

  本发明提供了一种用于制备以下通式（6）所表示的取代苯胺化合物的方法：（式中，R1、R2和R3各自独立地表示烷基、烷氧基、烷氧基烷基、卤代烷基、羧基、烷氧羰基、烷基-羧酰胺基、硝基、芳基、芳基烷基、芳氧基、卤素原子或氢原子；X和Y各自独立地表示氢原子、烷基、烷氧基、烷氧基烷基、卤代烷基、羧基、烷氧羰基或卤素原子），其特征在于将以下通式（3）所表示的取代吲哚化合物氧化，使吲哚环开环，产生以下通式（4）所表示的乙酰苯胺化合物：（式中，R1、R2、R3、X和Y的定义与上述相同；Ac是乙酰基），并在工业上进行还原和脱乙酰化。
• Heterocyclic Non-Peptide GNRH Antagonists
  申请人：Showell Graham Andrew

  公开号：US20090209522A1

  公开（公告）日：2009-08-20

  A compound of formula (I): wherein either B is absent and A and Z are the same or different and are each hydrogen, halogen, alkyl, hydroxy, alkoxy, —CN, —C(R c ) 2 OH, —N(R d )C(═X)R c , —C(═X)N(R c )(R d ), —S(O) m —R c , —N(R c )(R d )S(O) 2 , —S(O) 2 N(R c )(R d ), —N(R c ) 2 , aryl optionally substituted with R a or —O-aryl optionally substituted with R a ; or B is present and is —(CH 2 ) n —, —C(R b ) 2 — or —O—, or B taken together with A or Z can be —C═C(R b )—, —C(R b )═C—, —CH 2 —CH(R b )— or —CH(R b )—CH 2 —; D is —O— or —S(O) m′ —; E is a bond or is —(CH 2 ) n —, —N(R d )—, —(CH 2 ) n N(R d )— or —N(R d )(CH 2 ) n —; F is —C(═X)—; G is —(CH 2 ) n —, —N(R d )—, —(CH 2 ) n N(R d )— or —N(R d )(CH 2 ) n ; J is a bond, —O—, —N(R C )C(═X)—, —C(═X)N(R c )—, —S(O) m′ —, —N(R c )S(O) m —, —S(O) n N(R c )—, —N(R c )— or —N(R g )(R h ); K is a bond, alkylene, cycloalkylene, cycloalkenylene, arylene, heterocycloalkylene, heterocycloalkylene or heteroarylene; and L is hydrogen or a terminal group; has therapeutic utility.

  化合物的化学式（I）：其中B可能不存在，而A和Z相同或不同，分别为氢、卤素、烷基、羟基、烷氧基、—CN、—C（Rc）2OH、—N（Rd）C（═X）Rc、—C（═X）N（Rc）（Rd）、—S（O）m—Rc、—N（Rc）（Rd）S（O）2、—S（O）2N（Rc）（Rd）、—N（Rc）2、取代为Ra的芳基或—O-取代为Ra的芳基；或B存在且为—（CH2）n—、—C（Rb）2—或—O—，或B与A或Z一起可以是—C═C（Rb）—、—C（Rb）═C—、—CH2—CH（Rb）—或—CH（Rb）—CH2—；D为—O—或—S（O）m′—；E为键或—（CH2）n—、—N（Rd）—、—（CH2）nN（Rd）—或—N（Rd）（CH2）n—；F为—C（═X）—；G为—（CH2）n—、—N（Rd）—、—（CH2）nN（Rd）—或—N（Rd）（CH2）n；J为键、—O—、—N（RC）C（═X）—、—C（═X）N（Rc）—、—S（O）m′—、—N（Rc）S（O）m—、—S（O）nN（Rc）—、—N（Rc）—或—N（Rg）（Rh）；K为键、烷基、环烷基、环烯基、芳基、杂环烷基、杂环烷基或杂芳基；L为氢或端基；具有治疗效用。
• Sigma complexes in the pyrimidine series. 6. Reaction of 5-nitro-2-methoxy- and 5-nitro-4,6-dimethoxypyrimidines with the acetylacetone carbanion
  作者：G. Ya. Remennikov、A. A. Kisilenko、V. M. Cherkasov

  DOI：10.1007/bf00505768

  日期：1983.10
• Sigma complexes in the pyrimidine series. 12.* acylation and ethoxycarbonylation of acetonyl anionic sigma complexes of 5-nitropyrimidine
  作者：S. G. Vishnevskii、V. V. Pirozhenko、G. Ya. Remennikov

  DOI：10.1007/bf01169357

  日期：1996.1