2-[butyl-[2-[(4-chlorophenyl)amino]-5-nitro-pyrimidin-4-yl]amino]ethanenitrile

Systemtic Name: 2-[butyl-[2-[(4-chlorophenyl)amino]-5-nitro-pyrimidin-4-yl]amino]ethanenitrile Openeye Name: 2-[butyl-[2-(4-chloroanilino)-5-nitro-pyrimidin-4-yl]amino]acetonitrile CAS Name: 2-[butyl-[2-(4-chloroanilino)-5-nitro-4-pyrimidinyl]amino]acetonitrile IUPAC Name: 2-[butyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile Traditional Name: 2-[butyl-[2-(4-chloroanilino)-5-nitro-pyrimidin-4-yl]amino]acetonitrile Formula: C16H17ClN6O2 MolecularWeight: 360.79818

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN(CC#N)C1=NC(=NC=C1[N+](=O)[O-])NC2=CC=C(C=C2)Cl

Isomeric SMILES

CCCCN(CC#N)C1=NC(=NC=C1[N+](=O)[O-])NC2=CC=C(C=C2)Cl

InChI

InChI=1S/C16H17ClN6O2/c1-2-3-9-22(10-8-18)15-14(23(24)25)11-19-16(21-15)20-13-6-4-12(17)5-7-13/h4-7,11H,2-3,9-10H2,1H3,(H,19,20,21)