1-nitrooxypropan-2-yl 2-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]amino]ethanoate

Systemtic Name: 1-nitrooxypropan-2-yl 2-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]amino]ethanoate Openeye Name: (1-methyl-2-nitrooxy-ethyl) 2-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]anilino]acetate CAS Name: 2-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]anilino]acetic acid 1-nitrooxypropan-2-yl ester IUPAC Name: 1-nitrooxypropan-2-yl 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]acetate Traditional Name: 2-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]anilino]acetic acid (1-methyl-2-nitrooxy-ethyl) ester Formula: C21H22N6O5 MolecularWeight: 438.43658

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NCC(=O)OC(C)CO[N+](=O)[O-])NC2=NC=CC(=N2)C3=CN=CC=C3

Isomeric SMILES

CC1=C(C=C(C=C1)NCC(=O)OC(C)CO[N+](=O)[O-])NC2=NC=CC(=N2)C3=CN=CC=C3

InChI

InChI=1S/C21H22N6O5/c1-14-5-6-17(24-12-20(28)32-15(2)13-31-27(29)30)10-19(14)26-21-23-9-7-18(25-21)16-4-3-8-22-11-16/h3-11,15,24H,12-13H2,1-2H3,(H,23,25,26)