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

Systemtic Name: 2-methylpropyl 4-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 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 2-methylpropyl ester IUPAC Name: 2-methylpropyl 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 isobutyl ester Formula: C21H23N5O4S MolecularWeight: 441.50342

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N5O4S/c1-14(2)12-30-21(27)15-5-7-16(8-6-15)25-20-18(26(28)29)19(23-13-24-20)22-10-9-17-4-3-11-31-17/h3-8,11,13-14H,9-10,12H2,1-2H3,(H2,22,23,24,25)