methyl 4-[[2-fluoranyl-3-(pyrimidin-4-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate

Systemtic Name: methyl 4-[[2-fluoranyl-3-(pyrimidin-4-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate Openeye Name: methyl 4-[[2-fluoro-3-(pyrimidin-4-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate CAS Name: 4-[[2-fluoro-3-[[oxo-(4-pyrimidinylamino)methyl]amino]phenyl]methyl]-1-piperazinecarboxylic acid methyl ester IUPAC Name: methyl 4-[[2-fluoro-3-(pyrimidin-4-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate Traditional Name: 4-[2-fluoro-3-(4-pyrimidylcarbamoylamino)benzyl]piperazine-1-carboxylic acid methyl ester Formula: C18H21FN6O3 MolecularWeight: 388.396143

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)N1CCN(CC1)CC2=C(C(=CC=C2)NC(=O)NC3=NC=NC=C3)F

Isomeric SMILES

COC(=O)N1CCN(CC1)CC2=C(C(=CC=C2)NC(=O)NC3=NC=NC=C3)F

InChI

InChI=1S/C18H21FN6O3/c1-28-18(27)25-9-7-24(8-10-25)11-13-3-2-4-14(16(13)19)22-17(26)23-15-5-6-20-12-21-15/h2-6,12H,7-11H2,1H3,(H2,20,21,22,23,26)