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

Systemtic Name: [[4-(5-cyanopyrimidin-4-yl)phenyl]methylamino] 4-methyl-3-nitro-2-pentanoyl-benzoate Openeye Name: [[4-(5-cyanopyrimidin-4-yl)phenyl]methylamino] 4-methyl-3-nitro-2-pentanoyl-benzoate CAS Name: 4-methyl-3-nitro-2-(1-oxopentyl)benzoic acid [[4-(5-cyano-4-pyrimidinyl)phenyl]methylamino] ester IUPAC Name: [[4-(5-cyanopyrimidin-4-yl)phenyl]methylamino] 4-methyl-3-nitro-2-pentanoylbenzoate Traditional Name: 4-methyl-3-nitro-2-valeryl-benzoic acid [[4-(5-cyanopyrimidin-4-yl)benzyl]amino] 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-])C)C(=O)ONCC2=CC=C(C=C2)C3=NC=NC=C3C#N

Isomeric SMILES

CCCCC(=O)C1=C(C=CC(=C1[N+](=O)[O-])C)C(=O)ONCC2=CC=C(C=C2)C3=NC=NC=C3C#N

InChI

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