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

Systemtic Name: methyl 4-[[6-(butan-2-ylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: methyl 4-[[5-nitro-6-(sec-butylamino)pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-(butan-2-ylamino)-5-nitro-4-pyrimidinyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[5-nitro-6-(sec-butylamino)pyrimidin-4-yl]amino]benzoic acid methyl ester Formula: C16H19N5O4 MolecularWeight: 345.35316

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC1=NC=NC(=C1[N+](=O)[O-])NC2=CC=C(C=C2)C(=O)OC

Isomeric SMILES

CCC(C)NC1=NC=NC(=C1[N+](=O)[O-])NC2=CC=C(C=C2)C(=O)OC

InChI

InChI=1S/C16H19N5O4/c1-4-10(2)19-14-13(21(23)24)15(18-9-17-14)20-12-7-5-11(6-8-12)16(22)25-3/h5-10H,4H2,1-3H3,(H2,17,18,19,20)