2-[4-[[6-butyl-2-(cyanoamino)-4-oxidanylidene-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid

Systemtic Name: 2-[4-[[6-butyl-2-(cyanoamino)-4-oxidanylidene-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid Openeye Name: 2-[4-[[6-butyl-2-(cyanoamino)-4-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid CAS Name: 2-[4-[[6-butyl-2-(cyanoamino)-4-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[[6-butyl-2-(cyanoamino)-4-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid Traditional Name: 2-[4-[[6-butyl-2-(cyanoamino)-4-keto-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid Formula: C23H22N4O3 MolecularWeight: 402.44578

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C(=O)N=C(N1)NC#N)CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O

Isomeric SMILES

CCCCC1=C(C(=O)N=C(N1)NC#N)CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C23H22N4O3/c1-2-3-8-20-19(21(28)27-23(26-20)25-14-24)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22(29)30/h4-7,9-12H,2-3,8,13H2,1H3,(H,29,30)(H2,25,26,27,28)