methyl 2-[[6-[(4-butylphenyl)amino]-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate

Systemtic Name: methyl 2-[[6-[(4-butylphenyl)amino]-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate Openeye Name: methyl 2-[[6-(4-butylanilino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate CAS Name: 2-[[6-(4-butylanilino)-5-nitro-4-pyrimidinyl]-methylamino]benzoic acid methyl ester IUPAC Name: methyl 2-[[6-(4-butylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate Traditional Name: 2-[[6-(4-butylanilino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoic acid methyl ester Formula: C23H25N5O4 MolecularWeight: 435.4757

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)NC2=C(C(=NC=N2)N(C)C3=CC=CC=C3C(=O)OC)[N+](=O)[O-]

Isomeric SMILES

CCCCC1=CC=C(C=C1)NC2=C(C(=NC=N2)N(C)C3=CC=CC=C3C(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C23H25N5O4/c1-4-5-8-16-11-13-17(14-12-16)26-21-20(28(30)31)22(25-15-24-21)27(2)19-10-7-6-9-18(19)23(29)32-3/h6-7,9-15H,4-5,8H2,1-3H3,(H,24,25,26)