2-methylpropyl 4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate

Systemtic Name: 2-methylpropyl 4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[6-(allylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[5-nitro-6-(prop-2-enylamino)-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-(allylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C18H21N5O4 MolecularWeight: 371.39044

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NCC=C)[N+](=O)[O-]

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NCC=C)[N+](=O)[O-]

InChI

InChI=1S/C18H21N5O4/c1-4-9-19-16-15(23(25)26)17(21-11-20-16)22-14-7-5-13(6-8-14)18(24)27-10-12(2)3/h4-8,11-12H,1,9-10H2,2-3H3,(H2,19,20,21,22)