5-benzyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium

C18H17N3O — CID 12007500

IUPAC5-benzyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium
SMILES[O-][N+]1=C(Cc2ccccc2)C2=NCCCN2c2ccccc21
InChIInChI=1S/C18H17N3O/c22-21-16-10-5-4-9-15(16)20-12-6-11-19-18(20)17(21)13-14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2
InChIKeyOFWMWUIDUTXUJG-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.13
Rot. Bonds2

About 5-benzyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium

5-benzyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium (PubChem CID 12007500) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-benzyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium.

Molecular Properties

Compound Name5-benzyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium
PubChem CID12007500
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name5-benzyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium
SMILES[O-][N+]1=C(Cc2ccccc2)C2=NCCCN2c2ccccc21
InChIInChI=1S/C18H17N3O/c22-21-16-10-5-4-9-15(16)20-12-6-11-19-18(20)17(21)13-14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2
InChIKeyOFWMWUIDUTXUJG-UHFFFAOYSA-N
XLogP3.13
TPSA41.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

10-Methyl-5-oxido-2-phenylbenzo[g]pteridin-5-ium-4-one
CID 44421956
10-Ethyl-5-oxido-2-phenylbenzo[g]pteridin-5-ium-4-one
CID 44421963
5-Oxido-2-phenyl-10-propan-2-ylbenzo[g]pteridin-5-ium-4-one
CID 44421965
5-phenyl-2-(p-tolyl)-1H-[1,2,4]triazino[4,3-a]quinoxaline
CID 399104
10-Ethyl-7-methyl-5-oxido-2-phenylbenzo[g]pteridin-5-ium-4-one
CID 44421985
2-phenyl-4-(4-phenylpiperazin-1-yl)-3H-1,5-benzodiazepine
CID 12440719
2,5-diphenyl-1H-[1,2,4]triazino[4,3-a]quinoxaline
CID 399102
1H-Pyrimido[1,2-a]quinoxaline, 2,3-dihydro-5-phenyl-, 6-oxide
CID 11196683
5-(4-chlorophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium
CID 11220659
5-(4-nitrophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium
CID 11347828
5-methyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium
CID 11447233
2-phenyl-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-3H-1,5-benzodiazepine
CID 12440709

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium?
The IUPAC name of 5-benzyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium (CID 12007500) is 5-benzyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium.
What is the SMILES notation for 5-benzyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium?
The canonical SMILES for 5-benzyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium is [O-][N+]1=C(Cc2ccccc2)C2=NCCCN2c2ccccc21.
What is the InChIKey of 5-benzyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium?
The InChIKey is OFWMWUIDUTXUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c22-21-16-10-5-4-9-15(16)20-12-6-11-19-18(20)17(21)13-14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2.
What are the key properties of 5-benzyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium?
5-benzyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium has a molecular weight of 291.35 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium is sourced from PubChem (CID 12007500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).