Acetate → methyl 4-methyl-3-(4-oxo-6-piperazin-1-ylquinazolin-3(4H)-yl)benzoate

HRID 158642Notes

Reaction equation

HRID 158642 reaction equation
[Br:1][c:2]1[cH:3][c:4]2[c:5](=[O:23])[n:6](-[c:12]3[cH:13][c:14]([C:15](=[O:16])[O:17][CH3:18])[cH:19][cH:20][c:21]3[CH3:22])[cH:7][n:8][c:9]2[cH:10][cH:11]1.[C:105]([O-:106])(=[O:107])[CH3:108].[C:110]([O-:111])(=[O:112])[CH3:113].[C:24](=[O:25])([O-:26])[O-:27].[C:76]([O:77][C:78]([CH3:79])([CH3:80])[CH3:81])(=[O:82])[N:83]1[CH2:84][CH2:85][NH:86][CH2:87][CH2:88]1.[CH3:90][c:91]1[cH:92][cH:93][cH:94][cH:95][cH:96]1.[CH3:97][OH:98].[ClH:89].[Cs+:28].[Cs+:29].[O:99]1[CH2:100][CH2:101][O:102][CH2:103][CH2:104]1.[Pd+2:109].[c:30]1([P:31]([c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)[c:38]2[cH:39][cH:40][c:41]3[c:42]([cH:43][cH:44][cH:45][cH:46]3)[c:47]2-[c:48]2[c:49]3[c:50]([cH:51][cH:52][cH:53][cH:54]3)[cH:55][cH:56][c:57]2[P:58]([c:59]2[cH:60][cH:61][cH:62][cH:63][cH:64]2)[c:65]2[cH:66][cH:67][cH:68][cH:69][cH:70]2)[cH:71][cH:72][cH:73][cH:74][cH:75]1>>[c:2]1([N:83]2[CH2:84][CH2:85][NH:86][CH2:87][CH2:88]2)[cH:3][c:4]2[c:5](=[O:23])[n:6](-[c:12]3[cH:13][c:14]([C:15](=[O:16])[O:17][CH3:18])[cH:19][cH:20][c:21]3[CH3:22])[cH:7][n:8][c:9]2[cH:10][cH:11]1

Participants

12

Reactant 11

HCID 175Acetate2×HCID 313Hydrochloric AcidHCID 887MethanolHCID 1140TolueneHCID 19660Carbonate IonHCID 312751,4-DioxaneHCID 104967Cesium cation2×HCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 143452tert-Butyl piperazine-1-carboxylateHCID 634876Binap, (A+-)-HCID 66919066Methyl 3-(6-bromo-4-oxoquinazolin-3(4H)-yl)-4-methylbenzoate

Product 1

HCID 68604387methyl 4-methyl-3-(4-oxo-6-piperazin-1-ylquinazolin-3(4H)-yl)benzoate

Sources & evidence

ORD record
ord-4bf9043ba51145a4aad50976344b4425
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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