HRID517263

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6329

Methylamine

CH5N

反应SMILES：CS(=O)(=O)c1cc(C#N)ccc1C1C2=C(CCCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C(=O)Oc1ccc([N+](=O)[O-])cc1

HCID86732327

未命名化合物

2 次

PRODUCTS

产物

反应SMILES：CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)C1c1ccc(C#N)cc1S(C)(=O)=O

HCID86732388

未命名化合物

AUXILIARIES

试剂、催化剂与溶剂

溶剂HCID6342

Acetonitrile

C2H3N

PROCEDURE

实验过程

Methylamine (2.0 M in tetrahydrofuran, 69 μL, 138 μmol) is added to a solution of 4-nitrophenyl 4-(4-cyano-2-(methylsulfonyl)phenyl)-2,5-dioxo-1-(3-(trifluoromethyl)phenyl)-1,2,5,6,7,8-hexahydroquinazoline-3(4H)-carboxylate (intermediate 38, 30 mg, 46 μmol) in acetonitrile (1 mL). The mixture is stirred at room temperature for 20 min and purified by reversed phase HPLC (Agilent ZORBAX™ SB-C18, gradient of acetonitrile in water, 0.15% formic acid). Yield: 22 mg; ESI mass spectrum M+H]+=547, Retention time HPLC: 1.01 min (Z017_S04).

WORKUP

后处理

custompurified by reversed phase HPLC (Agilent ZORBAX™ SB-C18, gradient of acetonitrile in water, 0.15% formic acid)
custom1.01 min (Z017_S04)

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-c97bea9c7ae5400198a711c814f69e1b
来源数据集: uspto-grants-2015_08
DOI: 10.6084/m9.figshare.5104873.v1
专利号: US09115093B2
来源说明: uspto-grants-2015_08

反应SMILES

[CH3:1][NH2:2].[C:3]([C:5]1[CH:10]=[CH:9][C:8]([CH:11]2[C:20]3[C:19](=[O:21])[CH2:18][CH2:17][CH2:16][C:15]=3[N:14]([C:22]3[CH:27]=[CH:26][CH:25]=[C:24]([C:28]([F:31])([F:30])[F:29])[CH:23]=3)[C:13](=[O:32])[N:12]2[C:33](OC2C=CC([N+]([O-])=O)=CC=2)=[O:34])=[C:7]([S:45]([CH3:48])(=[O:47])=[O:46])[CH:6]=1)#[N:4]>C(#N)C>[C:3]([C:5]1[CH:10]=[CH:9][C:8]([CH:11]2[C:20]3[C:19](=[O:21])[CH2:18][CH2:17][CH2:16][C:15]=3[N:14]([C:22]3[CH:27]=[CH:26][CH:25]=[C:24]([C:28]([F:29])([F:31])[F:30])[CH:23]=3)[C:13](=[O:32])[N:12]2[C:33]([NH:2][CH3:1])=[O:34])=[C:7]([S:45]([CH3:48])(=[O:46])=[O:47])[CH:6]=1)#[N:4]