methyl 4-[[4-(4-cyanopyrimidin-5-yl)phenyl]methylamino]-3-nitro-2-pentanoyl-benzoate

Systemtic Name: methyl 4-[[4-(4-cyanopyrimidin-5-yl)phenyl]methylamino]-3-nitro-2-pentanoyl-benzoate Openeye Name: methyl 4-[[4-(4-cyanopyrimidin-5-yl)phenyl]methylamino]-3-nitro-2-pentanoyl-benzoate CAS Name: 4-[[4-(4-cyano-5-pyrimidinyl)phenyl]methylamino]-3-nitro-2-(1-oxopentyl)benzoic acid methyl ester IUPAC Name: methyl 4-[[4-(4-cyanopyrimidin-5-yl)phenyl]methylamino]-3-nitro-2-pentanoylbenzoate Traditional Name: 4-[[4-(4-cyanopyrimidin-5-yl)benzyl]amino]-3-nitro-2-valeryl-benzoic acid methyl ester Formula: C25H23N5O5 MolecularWeight: 473.48062

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)C1=C(C=CC(=C1[N+](=O)[O-])NCC2=CC=C(C=C2)C3=CN=CN=C3C#N)C(=O)OC

Isomeric SMILES

CCCCC(=O)C1=C(C=CC(=C1[N+](=O)[O-])NCC2=CC=C(C=C2)C3=CN=CN=C3C#N)C(=O)OC

InChI

InChI=1S/C25H23N5O5/c1-3-4-5-22(31)23-18(25(32)35-2)10-11-20(24(23)30(33)34)28-13-16-6-8-17(9-7-16)19-14-27-15-29-21(19)12-26/h6-11,14-15,28H,3-5,13H2,1-2H3