3-[[2-[(4-chlorophenyl)amino]-5-nitro-pyrimidin-4-yl]-(phenylmethyl)amino]propanenitrile

Systemtic Name: 3-[[2-[(4-chlorophenyl)amino]-5-nitro-pyrimidin-4-yl]-(phenylmethyl)amino]propanenitrile Openeye Name: 3-[benzyl-[2-(4-chloroanilino)-5-nitro-pyrimidin-4-yl]amino]propanenitrile CAS Name: 3-[[2-(4-chloroanilino)-5-nitro-4-pyrimidinyl]-(phenylmethyl)amino]propanenitrile IUPAC Name: 3-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile Traditional Name: 3-[benzyl-[2-(4-chloroanilino)-5-nitro-pyrimidin-4-yl]amino]propionitrile Formula: C20H17ClN6O2 MolecularWeight: 408.84098

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN(CCC#N)C2=NC(=NC=C2[N+](=O)[O-])NC3=CC=C(C=C3)Cl

Isomeric SMILES

C1=CC=C(C=C1)CN(CCC#N)C2=NC(=NC=C2[N+](=O)[O-])NC3=CC=C(C=C3)Cl

InChI

InChI=1S/C20H17ClN6O2/c21-16-7-9-17(10-8-16)24-20-23-13-18(27(28)29)19(25-20)26(12-4-11-22)14-15-5-2-1-3-6-15/h1-3,5-10,13H,4,12,14H2,(H,23,24,25)