4-[[[6-(pyridin-3-ylmethylcarbamoyl)pyrimidin-4-yl]carbonylamino]methyl]benzoic acid

Systemtic Name: 4-[[[6-(pyridin-3-ylmethylcarbamoyl)pyrimidin-4-yl]carbonylamino]methyl]benzoic acid Openeye Name: 4-[[[6-(3-pyridylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]benzoic acid CAS Name: 4-[[[oxo-[6-[oxo-(3-pyridinylmethylamino)methyl]-4-pyrimidinyl]methyl]amino]methyl]benzoic acid IUPAC Name: 4-[[[6-(pyridin-3-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]benzoic acid Traditional Name: 4-[[[6-(3-pyridylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]benzoic acid Formula: C20H17N5O4 MolecularWeight: 391.38008

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CN=C1)CNC(=O)C2=NC=NC(=C2)C(=O)NCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

C1=CC(=CN=C1)CNC(=O)C2=NC=NC(=C2)C(=O)NCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C20H17N5O4/c26-18(22-10-13-3-5-15(6-4-13)20(28)29)16-8-17(25-12-24-16)19(27)23-11-14-2-1-7-21-9-14/h1-9,12H,10-11H2,(H,22,26)(H,23,27)(H,28,29)