4-[(E)-3-oxidanylidene-3-(pyrimidin-2-ylamino)prop-1-enyl]-2-(phenylmethyl)benzoate

Systemtic Name: 4-[(E)-3-oxidanylidene-3-(pyrimidin-2-ylamino)prop-1-enyl]-2-(phenylmethyl)benzoate Openeye Name: 2-benzyl-4-[(E)-3-oxo-3-(pyrimidin-2-ylamino)prop-1-enyl]benzoate CAS Name: 4-[(E)-3-oxo-3-(2-pyrimidinylamino)prop-1-enyl]-2-(phenylmethyl)benzoate IUPAC Name: 2-benzyl-4-[(E)-3-oxo-3-(pyrimidin-2-ylamino)prop-1-enyl]benzoate Traditional Name: 2-benzyl-4-[(E)-3-keto-3-(2-pyrimidylamino)prop-1-enyl]benzoate Formula: C21H16N3O3- MolecularWeight: 358.37004

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC2=C(C=CC(=C2)C=CC(=O)NC3=NC=CC=N3)C(=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CC2=C(C=CC(=C2)/C=C/C(=O)NC3=NC=CC=N3)C(=O)[O-]

InChI

InChI=1S/C21H17N3O3/c25-19(24-21-22-11-4-12-23-21)10-8-16-7-9-18(20(26)27)17(14-16)13-15-5-2-1-3-6-15/h1-12,14H,13H2,(H,26,27)(H,22,23,24,25)/p-1/b10-8+