Acetone → 2-Benzylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylic acid

HRID 1214101Notes

Reaction equation

[Br:27][CH2:28][c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1.[C:21](=[O:22])([O-:23])[O-:24].[CH3:1][C:2]1=[C:3]([C:18](=[O:19])[OH:20])[CH:4]([c:9]2[cH:10][c:11]([N+:15](=[O:16])[O-:17])[cH:12][cH:13][cH:14]2)[NH:5][C:6](=[S:8])[NH:7]1.[CH3:42][C:43](=[O:44])[CH3:45].[CH:35]([O:36][CH:37]([CH3:38])[CH3:39])([CH3:40])[CH3:41].[K+:25].[K+:26]>>[CH3:1][C:2]1=[C:3]([C:18](=[O:19])[OH:20])[CH:4]([c:9]2[cH:10][c:11]([N+:15](=[O:16])[O-:17])[cH:12][cH:13][cH:14]2)[N:5]=[C:6]([S:8][CH2:28][c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[NH:7]1

Participants

Reactant 6

HCID 180Acetone

HCID 813Potassium Cation2×

HCID 7498Benzyl Bromide

HCID 7914Diisopropyl Ether

HCID 19660Carbonate Ion

HCID 197695816-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid

Product 1

HCID 201340652-Benzylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylic acid

Sources & evidence

ORD record: ord-b81feaf1734945be86790d2fe0597ea7
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D

Reaction notes

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