[4-[(6-methylpyrimidin-4-yl)amino]phenyl] 4-morpholin-4-yl-3-nitro-benzoate

Systemtic Name: [4-[(6-methylpyrimidin-4-yl)amino]phenyl] 4-morpholin-4-yl-3-nitro-benzoate Openeye Name: [4-[(6-methylpyrimidin-4-yl)amino]phenyl] 4-morpholino-3-nitro-benzoate CAS Name: 4-(4-morpholinyl)-3-nitrobenzoic acid [4-[(6-methyl-4-pyrimidinyl)amino]phenyl] ester IUPAC Name: [4-[(6-methylpyrimidin-4-yl)amino]phenyl] 4-morpholin-4-yl-3-nitrobenzoate Traditional Name: 4-morpholino-3-nitro-benzoic acid [4-[(6-methylpyrimidin-4-yl)amino]phenyl] ester Formula: C22H21N5O5 MolecularWeight: 435.43264

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC=N1)NC2=CC=C(C=C2)OC(=O)C3=CC(=C(C=C3)N4CCOCC4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=NC=N1)NC2=CC=C(C=C2)OC(=O)C3=CC(=C(C=C3)N4CCOCC4)[N+](=O)[O-]

InChI

InChI=1S/C22H21N5O5/c1-15-12-21(24-14-23-15)25-17-3-5-18(6-4-17)32-22(28)16-2-7-19(20(13-16)27(29)30)26-8-10-31-11-9-26/h2-7,12-14H,8-11H2,1H3,(H,23,24,25)