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

Systemtic Name: 2-methylpropyl 4-[[5-nitro-6-(phenethylamino)pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[5-nitro-6-(phenethylamino)pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[5-nitro-6-(phenethylamino)-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[5-nitro-6-(phenethylamino)pyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[5-nitro-6-(phenethylamino)pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C23H25N5O4 MolecularWeight: 435.4757

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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=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NCCC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C23H25N5O4/c1-16(2)14-32-23(29)18-8-10-19(11-9-18)27-22-20(28(30)31)21(25-15-26-22)24-13-12-17-6-4-3-5-7-17/h3-11,15-16H,12-14H2,1-2H3,(H2,24,25,26,27)