HRID94098

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID16028

Tetrabutylammonium

C16H36N+

HCID66180

Diphenylphosphinous chloride

C12H10ClP

结构：CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CO

HCID9819937

N-[4-(4-Fluorophenyl)-5-(hydroxymethyl)-6-(propan-2-yl)pyrimidin-2-yl]-N-methylmethanesulfonamide

C16H20FN3O3S

PRODUCTS

生成物

结构：CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CP(=O)(c1ccccc1)c1ccccc1

HCID9937035

N-{5-[(Diphenylphosphoryl)methyl]-4-(4-fluorophenyl)-6-(propan-2-yl)pyrimidin-2-yl}-N-methylmethanesulfonamide

C28H29FN3O3PS

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-66dea40fa2cc49b882b149e66b358361
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[CH3:42][c:43]1[cH:44][cH:45][cH:46][cH:47][cH:48]1.[CH3:50][CH2:51][CH2:52][CH2:53][N+:54]([CH2:55][CH2:56][CH2:57][CH3:58])([CH2:59][CH2:60][CH2:61][CH3:62])[CH2:63][CH2:64][CH2:65][CH3:66].[Cl-:49].[Cl:25][P:26]([c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1)[c:33]1[cH:34][cH:35][cH: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:19]([S:20](=[O:21])(=[O:22])[CH3:23])[CH3:24])[n:11][c:12]([CH:16]([CH3:17])[CH3:18])[c:13]2[CH2:14][OH:15])[cH:6][cH:7]1.[Na+:40].[OH-:39].[OH2:41]>>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[n:9][c:10]([N:19]([S:20](=[O:21])(=[O:22])[CH3:23])[CH3:24])[n:11][c:12]([CH:16]([CH3:17])[CH3:18])[c:13]2[CH2:14][P:26]([c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)([c:33]2[cH:34][cH:35][cH:36][cH:37][cH:38]2)=[O:39])[cH:6][cH:7]1