ethyl 3-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzoate

Systemtic Name: ethyl 3-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzoate Openeye Name: ethyl 3-[[5-nitro-6-[2-(2-thienyl)ethylamino]pyrimidin-4-yl]amino]benzoate CAS Name: 3-[[5-nitro-6-(2-thiophen-2-ylethylamino)-4-pyrimidinyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 3-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzoate Traditional Name: 3-[[5-nitro-6-[2-(2-thienyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid ethyl ester Formula: C19H19N5O4S MolecularWeight: 413.45026

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC=C1)NC2=C(C(=NC=N2)NCCC3=CC=CS3)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=CC(=CC=C1)NC2=C(C(=NC=N2)NCCC3=CC=CS3)[N+](=O)[O-]

InChI

InChI=1S/C19H19N5O4S/c1-2-28-19(25)13-5-3-6-14(11-13)23-18-16(24(26)27)17(21-12-22-18)20-9-8-15-7-4-10-29-15/h3-7,10-12H,2,8-9H2,1H3,(H2,20,21,22,23)