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

Systemtic Name: 2-methylpropyl 4-[[5-nitro-6-[(phenylmethyl)amino]pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[6-(benzylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[5-nitro-6-[(phenylmethyl)amino]-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-(benzylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C22H23N5O4 MolecularWeight: 421.44912

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NCC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NCC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H23N5O4/c1-15(2)13-31-22(28)17-8-10-18(11-9-17)26-21-19(27(29)30)20(24-14-25-21)23-12-16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3,(H2,23,24,25,26)