Acetone → Ethyl 4-(4-cyanophenyl)-6-methyl-2-[(4-pyridinylmethyl)sulfanyl]-1-[3-(trifluoro-methyl)phenyl]-1,4-dihydro-5-pyrimidinecarboxylate

HRID 673271Notes

Reaction equation

HRID 673271 reaction equation
[Br:33][CH2:34][c:35]1[cH:36][cH:37][n:38][cH:39][cH:40]1.[BrH:32].[C:1](#[N:2])[c:3]1[cH:4][cH:5][c:6]([CH:9]2[NH:10][C:11](=[S:31])[N:12]([c:21]3[cH:22][c:23]([C:27]([F:28])([F:29])[F:30])[cH:24][cH:25][cH:26]3)[C:13]([CH3:20])=[C:14]2[C:15](=[O:16])[O:17][CH2:18][CH3:19])[cH:7][cH:8]1.[C:41](=[O:42])([O-:43])[O-:44].[CH2:48]([N+:49]([CH2:50][CH2:51][CH2:52][CH3:53])([CH2:54][CH2:55][CH2:56][CH3:57])[CH2:58][CH2:59][CH2:60][CH3:61])[CH2:62][CH2:63][CH3:64].[CH3:65][C:66](=[O:67])[CH3:68].[I-:47].[K+:45].[K+:46]>>[C:1](#[N:2])[c:3]1[cH:4][cH:5][c:6]([CH:9]2[N:10]=[C:11]([S:31][CH2:34][c:35]3[cH:36][cH:37][n:38][cH:39][cH:40]3)[N:12]([c:21]3[cH:22][c:23]([C:27]([F:28])([F:29])[F:30])[cH:24][cH:25][cH:26]3)[C:13]([CH3:20])=[C:14]2[C:15](=[O:16])[O:17][CH2:18][CH3:19])[cH:7][cH:8]1

Participants

9

Reactant 8

HCID 180AcetoneHCID 260Hydrogen BromideHCID 813Potassium Cation2×HCID 16028TetrabutylammoniumHCID 19660Carbonate IonHCID 30165Iodide IonHCID 6427994-(Bromomethyl)pyridineHCID 57762441Ethyl 4-(4-cyanophenyl)-6-methyl-2-thioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

Product 1

HCID 57762420Ethyl 4-(4-cyanophenyl)-6-methyl-2-[(4-pyridinylmethyl)sulfanyl]-1-[3-(trifluoro-methyl)phenyl]-1,4-dihydro-5-pyrimidinecarboxylate

Sources & evidence

ORD record
ord-65dc74e078774b7dbf5077b666495707
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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