tert-butyl 2-[[6-[(3-fluorophenyl)methylamino]-5-nitro-pyrimidin-4-yl]-methyl-amino]ethanoate

Systemtic Name: tert-butyl 2-[[6-[(3-fluorophenyl)methylamino]-5-nitro-pyrimidin-4-yl]-methyl-amino]ethanoate Openeye Name: tert-butyl 2-[[6-[(3-fluorophenyl)methylamino]-5-nitro-pyrimidin-4-yl]-methyl-amino]acetate CAS Name: 2-[[6-[(3-fluorophenyl)methylamino]-5-nitro-4-pyrimidinyl]-methylamino]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[[6-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate Traditional Name: 2-[[6-[(3-fluorobenzyl)amino]-5-nitro-pyrimidin-4-yl]-methyl-amino]acetic acid tert-butyl ester Formula: C18H22FN5O4 MolecularWeight: 391.396783

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CN(C)C1=NC=NC(=C1[N+](=O)[O-])NCC2=CC(=CC=C2)F

Isomeric SMILES

CC(C)(C)OC(=O)CN(C)C1=NC=NC(=C1[N+](=O)[O-])NCC2=CC(=CC=C2)F

InChI

InChI=1S/C18H22FN5O4/c1-18(2,3)28-14(25)10-23(4)17-15(24(26)27)16(21-11-22-17)20-9-12-6-5-7-13(19)8-12/h5-8,11H,9-10H2,1-4H3,(H,20,21,22)