2-[cyanomethyl-[6-[(3-ethanoylphenyl)amino]-5-nitro-pyrimidin-4-yl]amino]ethanenitrile

Systemtic Name: 2-[cyanomethyl-[6-[(3-ethanoylphenyl)amino]-5-nitro-pyrimidin-4-yl]amino]ethanenitrile Openeye Name: 2-[[6-(3-acetylanilino)-5-nitro-pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile CAS Name: 2-[[6-(3-acetylanilino)-5-nitro-4-pyrimidinyl]-(cyanomethyl)amino]acetonitrile IUPAC Name: 2-[[6-(3-acetylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile Traditional Name: 2-[[6-(3-acetylanilino)-5-nitro-pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile Formula: C16H13N7O3 MolecularWeight: 351.31952

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC(=CC=C1)NC2=C(C(=NC=N2)N(CC#N)CC#N)[N+](=O)[O-]

Isomeric SMILES

CC(=O)C1=CC(=CC=C1)NC2=C(C(=NC=N2)N(CC#N)CC#N)[N+](=O)[O-]

InChI

InChI=1S/C16H13N7O3/c1-11(24)12-3-2-4-13(9-12)21-15-14(23(25)26)16(20-10-19-15)22(7-5-17)8-6-18/h2-4,9-10H,7-8H2,1H3,(H,19,20,21)