CAS号:298708-81-3-Bay 41-4109 - 5-Pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-methyl-, methyl ester, (4R)--科华智慧

1. 主信息

英文名:	5-Pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-methyl-, methyl ester, (4R)-
中文名:	Bay 41-4109
CAS编号:	298708-81-3
化学分子式：	C₁₈H₁₃ClF₃N₃O₂
化学分子量：	395.8 g/mol
SMILES：	CC1=C(C(N=C(N1)C2=C(C=C(C=N2)F)F)C3=C(C=C(C=C3)F)Cl)C(=O)OC
来源：	合成化合物
结构类型：	-
其它名称或标识：	BAY 41-4109 methyl-(R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydro-pyrimidine-5-carboxylate

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	1mg	98%	960	-20℃	现货	-
科华智慧	5mg	98%	2080	-20℃	现货	-
科华智慧	10mg	98%	3680	-20℃	现货	-
科华智慧	50mg	98%	10400	-20℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 40 42 0 1 0 0 0 0 0999 V2000 -2.8869 -1.0071 -2.5861 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9073 -4.0369 1.3306 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2998 -1.6403 -1.4596 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7452 -0.8821 0.0120 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6233 2.9325 -1.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4324 1.8639 0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0635 1.7182 0.7769 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5463 -0.0831 -0.6664 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 0.9203 0.7179 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8853 0.3113 -0.6296 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1850 1.5956 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7146 -0.8630 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2171 2.2351 0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 0.6109 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 3.4791 1.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6350 -1.5068 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5315 -1.2857 1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5521 2.1309 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 0.1701 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3768 -2.5798 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 -2.3587 1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1961 -3.0057 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1930 -0.9349 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5348 -1.2991 -0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9734 0.5361 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4485 -0.5547 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9017 3.5339 -1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 0.5468 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7726 2.2191 1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 3.2899 2.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4236 3.8382 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 4.2864 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 -0.7983 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0997 -3.0948 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1321 -2.6914 2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8680 -2.1610 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6456 1.1490 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8303 4.1524 -2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1770 4.1722 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6592 2.7615 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 26 1 0 0 0 0 5 18 1 0 0 0 0 5 27 1 0 0 0 0 6 18 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 19 1 0 0 0 0 9 25 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 33 1 0 0 0 0 19 23 2 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 24 36 1 0 0 0 0 25 26 1 0 0 0 0 25 37 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

4.2 InChl

InChI=1S/C18H13ClF3N3O2/c1-8-14(18(26)27-2)15(11-4-3-9(20)5-12(11)19)25-17(24-8)16-13(22)6-10(21)7-23-16/h3-7,15H,1-2H3,(H,24,25)/t15-/m0/s1

4.3 InChlKey

FVNJBPMQWSIGJK-HNNXBMFYSA-N

4.4 Canonical SMILES

CC1=C(C(N=C(N1)C2=C(C=C(C=N2)F)F)C3=C(C=C(C=C3)F)Cl)C(=O)OC

4.5 lsomeric SMILES

CC1=C([C@@H](N=C(N1)C2=C(C=C(C=N2)F)F)C3=C(C=C(C=C3)F)Cl)C(=O)OC

4.6 SDF文件

补充中

回顶

5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型