4-[4-[2-azanyl-4-oxidanylidene-6-[(phenylmethyl)amino]-1H-pyrimidin-5-yl]butyl]benzoic acid

Systemtic Name: 4-[4-[2-azanyl-4-oxidanylidene-6-[(phenylmethyl)amino]-1H-pyrimidin-5-yl]butyl]benzoic acid Openeye Name: 4-[4-[2-amino-6-(benzylamino)-4-oxo-1H-pyrimidin-5-yl]butyl]benzoic acid CAS Name: 4-[4-[2-amino-4-oxo-6-[(phenylmethyl)amino]-1H-pyrimidin-5-yl]butyl]benzoic acid IUPAC Name: 4-[4-[2-amino-6-(benzylamino)-4-oxo-1H-pyrimidin-5-yl]butyl]benzoic acid Traditional Name: 4-[4-[2-amino-6-(benzylamino)-4-keto-1H-pyrimidin-5-yl]butyl]benzoic acid Formula: C22H24N4O3 MolecularWeight: 392.45096

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNC2=C(C(=O)N=C(N2)N)CCCCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CNC2=C(C(=O)N=C(N2)N)CCCCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C22H24N4O3/c23-22-25-19(24-14-16-7-2-1-3-8-16)18(20(27)26-22)9-5-4-6-15-10-12-17(13-11-15)21(28)29/h1-3,7-8,10-13H,4-6,9,14H2,(H,28,29)(H4,23,24,25,26,27)