methyl 2-[methyl-[6-(3-methylbutylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: methyl 2-[methyl-[6-(3-methylbutylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: methyl 2-[[6-(isopentylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate CAS Name: 2-[methyl-[6-(3-methylbutylamino)-5-nitro-4-pyrimidinyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[methyl-[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 2-[[6-(isoamylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoic acid methyl ester Formula: C18H23N5O4 MolecularWeight: 373.40632

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCNC1=C(C(=NC=N1)N(C)C2=CC=CC=C2C(=O)OC)[N+](=O)[O-]

Isomeric SMILES

CC(C)CCNC1=C(C(=NC=N1)N(C)C2=CC=CC=C2C(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C18H23N5O4/c1-12(2)9-10-19-16-15(23(25)26)17(21-11-20-16)22(3)14-8-6-5-7-13(14)18(24)27-4/h5-8,11-12H,9-10H2,1-4H3,(H,19,20,21)