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

Systemtic Name: 2-methylpropyl 4-[[6-[methyl-(phenylmethyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[6-[benzyl(methyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-[methyl-(phenylmethyl)amino]-5-nitro-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-[benzyl(methyl)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:

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)N(C)CC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)N(C)CC3=CC=CC=C3)[N+](=O)[O-]

InChI

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