[4-[(6-methylpyrimidin-4-yl)amino]phenyl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [4-[(6-methylpyrimidin-4-yl)amino]phenyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [4-[(6-methylpyrimidin-4-yl)amino]phenyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [4-[(6-methyl-4-pyrimidinyl)amino]phenyl] ester IUPAC Name: [4-[(6-methylpyrimidin-4-yl)amino]phenyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [4-[(6-methylpyrimidin-4-yl)amino]phenyl] ester Formula: C22H21N5O4 MolecularWeight: 419.43324

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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)N4CCCC4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=NC=N1)NC2=CC=C(C=C2)OC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-]

InChI

InChI=1S/C22H21N5O4/c1-15-12-21(24-14-23-15)25-17-5-7-18(8-6-17)31-22(28)16-4-9-19(20(13-16)27(29)30)26-10-2-3-11-26/h4-9,12-14H,2-3,10-11H2,1H3,(H,23,24,25)