(4-hydroxy-6-methyl-pyrimidin-5-yl)-acetic acid methyl ester | 162498-45-5

• 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-hydroxy-6-methyl-pyrimidin-5-yl)-acetic acid methyl ester
• 英文别名: methyl (4-hydroxy-6-methyl-5-pyrimidinyl)-acetate；Methyl(4-hydroxy-6-methyl-5-pyrimidinyl)-acetate；methyl 2-(4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate
• CAS: 162498-45-5
• 化学式: C₈H₁₀N₂O₃
• mdl: MFCD11108177
• 分子量: 182.179
• InChiKey: AUYFEPSQLZTFBK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.5
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.375
• 拓扑面积：
  67.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (4-hydroxy-6-methyl-pyrimidin-5-yl)-acetic acid methyl ester 在 N,N-二异丙基乙胺 、 三氯氧磷 作用下， 以 乙腈 为溶剂， 生成 (4-chloro-6-methyl-pyrimidin-5-yl)-acetic acid methyl ester
  参考文献：
  名称：

  ALPHA-V-BETA-8 INTEGRIN INHIBITORS AND USES THEREOF

  摘要：

  The disclosure relates to compounds of formula (A) and formula (I), e.g.: (I) or a pharmaceutically acceptable salt thereof, wherein R1, R2, R3, R4, L1, L2, L3, Y, and Q are as described herein. Compounds of formula (A) and formula (I) and pharmaceutical compositions thereof are inhibitors of at least one or more of avPs, avPi, and avPe integrins. Also disclosed are methods for treating fibrosis such as nonalcoholic steatohepatitis (NASH), idiopathic pulmonary fibrosis (IPF) and nonspecific interstitial pneumonia (NSIP), and cancer comprising administration of the compounds and pharmaceutical compositions thereof.

  公开号：

  WO2024145245A2
• 作为产物：
  描述：

  (4-hydroxy-2-mercapto-6-methyl-pyrimidin-5-yl)-acetic acid methyl ester 在 镍 作用下， 以 水 为溶剂， 反应 16.0h， 以85%的产率得到(4-hydroxy-6-methyl-pyrimidin-5-yl)-acetic acid methyl ester
  参考文献：
  名称：

  Craig, G. Wayne; Eberle, Martin; Lamberth, Clemens, Journal fur Praktische Chemie (Weinheim), 2000, vol. 342, # 5, p. 504 - 507

  摘要：

  DOI：

文献信息

• Pyrimidinyl acrylic acid derivatives
  申请人：Sandoz Ltd.

  公开号：US05453427A1

  公开（公告）日：1995-09-26

  The invention discloses compounds of formula I It has now been found that compounds of formula I ##STR1## wherein R.sub.1 is hydrogen, methyl, ethyl or trifluoromethyl, and R.sub.2 is hydrogen, methyl, ethyl, C.sub.1-4 alkylthio, C.sub.1-4 alkoxy, or di-C.sub.1-4 alkylamino, and R.sub.3 is C.sub.1-10 alkyl, C.sub.1-10 haloalkyl, aryl, heteroaryl, aryl-C.sub.1-4 alkyl, heteroaryl-C.sub.1-4 alkyl, aryloxy-C.sub.1-4 alkyl, aryloxyaryl, arylaryl, heteroaryl, aryl-C.sub.1-4 alkoxyaryl, aryl-C.sub.1-4 alkoxy-C.sub.1-4 alkyl, heteroaryloxyaryl, aryloxy-C.sub.1-4 alkylaryl or aryl substituted by a group selected from --C(CH.sub.3).dbd.N--O--CH.sub.2 --aryl, --C(CH.sub.3).dbd.N--O--CH(CH.sub.3)--aryl, --C(CH.sub.3).dbd.N--C.sub.1-4 alkoxy, --C(CH.sub.3).dbd.N--C.sub.3-4 alkenyloxy,--C(CH.sub.3).dbd.N--C.sub.3-4 alkynyloxy, or --CH.sub.2 --O--N.dbd.C(CH.sub.3)--aryl, wherein each of the aromatic rings may be optionally substituted; the use of such compounds for the control of phytopathogens, compositions for facilitating such use, and the preparation of the compounds of fomula I.

  本发明公开了化合物I的公式。现在发现，化合物I的公式为： ##STR1## 其中，R1为氢、甲基、乙基或三氟甲基，R2为氢、甲基、乙基、C1-4烷基硫、C1-4烷氧基或双C1-4烷基氨基，R3为C1-10烷基、C1-10卤代烷基、芳基、杂环芳基、芳基-C1-4烷基、杂环芳基-C1-4烷基、芳氧基-C1-4烷基、芳氧基芳基、芳基芳基、杂环芳基、芳基-C1-4烷氧基芳基、芳基-C1-4烷氧基-C1-4烷基、杂环芳氧基芳基、芳氧基-C1-4烷基芳基或芳基被选择自--C(CH3)=N-O-CH2-芳基、--C(CH3)=N-O-CH(CH3)-芳基、--C(CH3)=N-C1-4烷氧基、--C(CH3)=N-C3-4烯氧基、--C(CH3)=N-C3-4炔氧基或--CH2-O-N=C(CH3)-芳基的基团取代的芳基，其中每个芳香环可以选择性地取代；使用这种化合物来控制植物病原体，为促进这种使用而制备的组合物以及化合物I的制备。
• ALPHA-V-BETA-8 INTEGRIN INHIBITORS AND USES THEREOF
  申请人：[en]PLIANT THERAPEUTICS, INC.

  公开号：WO2024145245A2

  公开（公告）日：2024-07-04

  The disclosure relates to compounds of formula (A) and formula (I), e.g.: (I) or a pharmaceutically acceptable salt thereof, wherein R1, R2, R3, R4, L1, L2, L3, Y, and Q are as described herein. Compounds of formula (A) and formula (I) and pharmaceutical compositions thereof are inhibitors of at least one or more of avPs, avPi, and avPe integrins. Also disclosed are methods for treating fibrosis such as nonalcoholic steatohepatitis (NASH), idiopathic pulmonary fibrosis (IPF) and nonspecific interstitial pneumonia (NSIP), and cancer comprising administration of the compounds and pharmaceutical compositions thereof.
• Craig, G. Wayne; Eberle, Martin; Lamberth, Clemens, Journal fur Praktische Chemie (Weinheim), 2000, vol. 342, # 5, p. 504 - 507
  作者：Craig, G. Wayne、Eberle, Martin、Lamberth, Clemens、Vettiger, Thomas

  DOI：——

  日期：——