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

Systemtic Name: methyl 4-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitro-pyrimidin-2-yl]amino]benzoate Openeye Name: methyl 4-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitro-pyrimidin-2-yl]amino]benzoate CAS Name: 4-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitro-2-pyrimidinyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]benzoate Traditional Name: 4-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitro-pyrimidin-2-yl]amino]benzoic acid methyl ester Formula: C20H26N6O4 MolecularWeight: 414.45824

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H26N6O4/c1-30-19(27)15-6-8-16(9-7-15)24-20-23-12-17(26(28)29)18(25-20)22-11-14-4-2-13(10-21)3-5-14/h6-9,12-14H,2-5,10-11,21H2,1H3,(H2,22,23,24,25)