4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid

Systemtic Name: 4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid Openeye Name: 4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid CAS Name: 4-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]benzoic acid IUPAC Name: 4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid Traditional Name: 4-[4-(2-pyrimidyl)-1,4-diazepan-1-yl]benzoic acid Formula: C16H18N4O2 MolecularWeight: 298.33972

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C2=NC=CC=N2)C3=CC=C(C=C3)C(=O)O

Isomeric SMILES

C1CN(CCN(C1)C2=NC=CC=N2)C3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C16H18N4O2/c21-15(22)13-3-5-14(6-4-13)19-9-2-10-20(12-11-19)16-17-7-1-8-18-16/h1,3-8H,2,9-12H2,(H,21,22)