HRID186837

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID180

Acetone

C3H6O

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID7397

p-Toluenesulfonyl chloride

C7H7ClO2S

HCID19660

Carbonate

CO3-2

HCID31272

Butyl acetate

C6H12O2

HCID97632

Methanesulfonamide, N-methyl-

C2H7NO2S

结构：COC(=O)c1c(-c2ccc(F)cc2)nc(O)nc1C(C)C

HCID178496923

未命名化合物

PRODUCTS

生成物

结构：COC(=O)c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C

HCID9929821

Methyl 4-(4-fluorophenyl)-2-[(methanesulfonyl)(methyl)amino]-6-(propan-2-yl)pyrimidine-5-carboxylate

C17H20FN3O4S

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-aebfe5bd54ee4e73919ffd78e8054666
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:22](=[O:23])([O-:24])[O-:25].[CH3:39][NH:40][S:41](=[O:42])(=[O:43])[CH3:44].[CH3:45][C:46](=[O:47])[CH3:48].[CH3:50][CH2:51][CH2:52][CH2:53][O:54][C:55](=[O:56])[CH3:57].[F:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[n:9][c:10]([OH:21])[n:11][c:12]([CH:18]([CH3:19])[CH3:20])[c:13]2[C:14](=[O:15])[O:16][CH3:17])[cH:6][cH:7]1.[K+:26].[K+:27].[OH2:49].[c:28]1([CH3:29])[cH:30][cH:31][c:32]([S:33]([Cl:34])(=[O:35])=[O:36])[cH:37][cH:38]1>>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[n:9][c:10]([N:40]([CH3:39])[S:41](=[O:42])(=[O:43])[CH3:44])[n:11][c:12]([CH:18]([CH3:19])[CH3:20])[c:13]2[C:14](=[O:15])[O:16][CH3:17])[cH:6][cH:7]1