methyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: methyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: methyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-[2-(1-cyclohexenyl)ethylamino]-5-nitro-4-pyrimidinyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid methyl ester Formula: C20H23N5O4 MolecularWeight: 397.42772

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NCCC3=CCCCC3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NCCC3=CCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C20H23N5O4/c1-29-20(26)15-7-9-16(10-8-15)24-19-17(25(27)28)18(22-13-23-19)21-12-11-14-5-3-2-4-6-14/h5,7-10,13H,2-4,6,11-12H2,1H3,(H2,21,22,23,24)