ethyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: ethyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: ethyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 3-[[6-[2-(1-cyclohexenyl)ethylamino]-5-nitro-4-pyrimidinyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 3-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid ethyl ester Formula: C21H25N5O4 MolecularWeight: 411.4543

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N5O4/c1-2-30-21(27)16-9-6-10-17(13-16)25-20-18(26(28)29)19(23-14-24-20)22-12-11-15-7-4-3-5-8-15/h6-7,9-10,13-14H,2-5,8,11-12H2,1H3,(H2,22,23,24,25)