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

Systemtic Name: methyl 4-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzoate Openeye Name: methyl 4-[[5-nitro-6-[2-(2-thienyl)ethylamino]pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[5-nitro-6-(2-thiophen-2-ylethylamino)-4-pyrimidinyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[5-nitro-6-[2-(2-thienyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid methyl ester Formula: C18H17N5O4S MolecularWeight: 399.42368

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H17N5O4S/c1-27-18(24)12-4-6-13(7-5-12)22-17-15(23(25)26)16(20-11-21-17)19-9-8-14-3-2-10-28-14/h2-7,10-11H,8-9H2,1H3,(H2,19,20,21,22)