ethyl 3-[[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate

Systemtic Name: ethyl 3-[[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate Openeye Name: ethyl 3-[[5-nitro-6-(3-pyridylmethylamino)pyrimidin-4-yl]amino]benzoate CAS Name: 3-[[5-nitro-6-(3-pyridinylmethylamino)-4-pyrimidinyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 3-[[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate Traditional Name: 3-[[5-nitro-6-(3-pyridylmethylamino)pyrimidin-4-yl]amino]benzoic acid ethyl ester Formula: C19H18N6O4 MolecularWeight: 394.38402

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC=C1)NC2=C(C(=NC=N2)NCC3=CN=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=CC(=CC=C1)NC2=C(C(=NC=N2)NCC3=CN=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C19H18N6O4/c1-2-29-19(26)14-6-3-7-15(9-14)24-18-16(25(27)28)17(22-12-23-18)21-11-13-5-4-8-20-10-13/h3-10,12H,2,11H2,1H3,(H2,21,22,23,24)