Hydrochloric Acid → 5-amino-N-tert-butyl-4-(3-methoxyphenyl)-2-methylsulfanylquinazoline-6-carboxamide

HRID 699375Notes

Reaction equation

HRID 699375 reaction equation
[B-:25]([F:26])([F:27])([F:28])[F:29].[CH3:47][C:48]([CH3:49])([CH3:50])[NH2:51].[CH3:70][CH2:71][O:72][C:73]([CH3:74])=[O:75].[ClH:58].[NH2:1][c:2]1[c:3]2[c:4](-[c:17]3[cH:18][c:19]([O:23][CH3:24])[cH:20][cH:21][cH:22]3)[n:5][c:6]([S:15][CH3:16])[n:7][c:8]2[cH:9][cH:10][c:11]1[C:12](=[O:13])[OH:14].[Na+:56].[O-:52][C:53]([OH:54])=[O:55].[O:59]=[CH:60][N:61]([CH3:62])[CH3:63].[O:64]1[CH2:65][CH2:66][O:67][CH2:68][CH2:69]1.[OH2:57].[n:30]1([O:31][C:32]([N:33]([CH3:34])[CH3:35])=[N+:36]([CH3:37])[CH3:38])[c:39]2[cH:40][cH:41][cH:42][cH:43][c:44]2[n:45][n:46]1>>[NH2:1][c:2]1[c:3]2[c:4](-[c:17]3[cH:18][c:19]([O:23][CH3:24])[cH:20][cH:21][cH:22]3)[n:5][c:6]([S:15][CH3:16])[n:7][c:8]2[cH:9][cH:10][c:11]1[C:12](=[O:13])[NH:51][C:48]([CH3:47])([CH3:49])[CH3:50]

Participants

12

Reactant 11

HCID 313Hydrochloric AcidHCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 6228DimethylformamideHCID 6385Tert-ButylamineHCID 8857Ethyl AcetateHCID 26255TetrafluoroborateHCID 312751,4-DioxaneHCID 130500O-benzotriazol-1-yl-tetramethyluroniumHCID 211090815-Amino-2-methylthio4-(3-methoxyphenyl)-quinazoline-6-carboxylic acid

Product 1

HCID 690382925-amino-N-tert-butyl-4-(3-methoxyphenyl)-2-methylsulfanylquinazoline-6-carboxamide

Sources & evidence

ORD record
ord-7ad8897f23a847f79f249608b430a8e3
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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