dimethyl 5-[[6-(butan-2-ylamino)-5-nitro-pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[[6-(butan-2-ylamino)-5-nitro-pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[5-nitro-6-(sec-butylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[6-(butan-2-ylamino)-5-nitro-4-pyrimidinyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[5-nitro-6-(sec-butylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C18H21N5O6 MolecularWeight: 403.38924

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H21N5O6/c1-5-10(2)21-15-14(23(26)27)16(20-9-19-15)22-13-7-11(17(24)28-3)6-12(8-13)18(25)29-4/h6-10H,5H2,1-4H3,(H2,19,20,21,22)