ethyl 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitro-pyrimidin-2-yl]amino]benzoate

Systemtic Name: ethyl 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitro-pyrimidin-2-yl]amino]benzoate Openeye Name: ethyl 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitro-pyrimidin-2-yl]amino]benzoate CAS Name: 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitro-2-pyrimidinyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]benzoate Traditional Name: 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitro-pyrimidin-2-yl]amino]benzoic acid ethyl ester Formula: C21H28N6O4 MolecularWeight: 428.48482

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC=C1)NC2=NC=C(C(=N2)NCC3CCC(CC3)CN)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=CC(=CC=C1)NC2=NC=C(C(=N2)NCC3CCC(CC3)CN)[N+](=O)[O-]

InChI

InChI=1S/C21H28N6O4/c1-2-31-20(28)16-4-3-5-17(10-16)25-21-24-13-18(27(29)30)19(26-21)23-12-15-8-6-14(11-22)7-9-15/h3-5,10,13-15H,2,6-9,11-12,22H2,1H3,(H2,23,24,25,26)