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

Systemtic Name: 2-methylpropyl 4-[[6-(cyclohexylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[6-(cyclohexylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-(cyclohexylamino)-5-nitro-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-(cyclohexylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C21H27N5O4 MolecularWeight: 413.47018

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NC3CCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NC3CCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H27N5O4/c1-14(2)12-30-21(27)15-8-10-17(11-9-15)25-20-18(26(28)29)19(22-13-23-20)24-16-6-4-3-5-7-16/h8-11,13-14,16H,3-7,12H2,1-2H3,(H2,22,23,24,25)