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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CNC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)OCC(C)C

Isomeric SMILES

CC1=CC=C(C=C1)CNC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)OCC(C)C

InChI

InChI=1S/C23H25N5O4/c1-15(2)13-32-23(29)18-8-10-19(11-9-18)27-22-20(28(30)31)21(25-14-26-22)24-12-17-6-4-16(3)5-7-17/h4-11,14-15H,12-13H2,1-3H3,(H2,24,25,26,27)