2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-6-(2-pyrazol-1-ylethyl)-1H-pyrimidin-4-one

Systemtic Name: 2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-6-(2-pyrazol-1-ylethyl)-1H-pyrimidin-4-one Openeye Name: 2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-6-(2-pyrazol-1-ylethyl)-1H-pyrimidin-4-one CAS Name: 2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-6-[2-(1-pyrazolyl)ethyl]-1H-pyrimidin-4-one IUPAC Name: 2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-6-(2-pyrazol-1-ylethyl)-1H-pyrimidin-4-one Traditional Name: 2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-6-(2-pyrazol-1-ylethyl)-1H-pyrimidin-4-one Formula: C21H26N5O2+ MolecularWeight: 380.46344

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCOC1)CC2=CC=C(C=C2)C3=NC(=O)C=C(N3)CCN4C=CC=N4

Isomeric SMILES

C1C[NH+](CCOC1)CC2=CC=C(C=C2)C3=NC(=O)C=C(N3)CCN4C=CC=N4

InChI

InChI=1S/C21H25N5O2/c27-20-15-19(7-11-26-10-1-8-22-26)23-21(24-20)18-5-3-17(4-6-18)16-25-9-2-13-28-14-12-25/h1,3-6,8,10,15H,2,7,9,11-14,16H2,(H,23,24,27)/p+1