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

C17H15N3O — CID 11196683

IUPAC6-oxido-5-phenyl-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium
SMILES[O-][N+]1=C(c2ccccc2)C2=NCCCN2c2ccccc21
InChIInChI=1S/C17H15N3O/c21-20-15-10-5-4-9-14(15)19-12-6-11-18-17(19)16(20)13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2
InChIKeyRYACJXHSBTTZID-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.94
Rot. Bonds1

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

6-oxido-5-phenyl-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium (PubChem CID 11196683) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 6-oxido-5-phenyl-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium.

Molecular Properties

Compound Name6-oxido-5-phenyl-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium
PubChem CID11196683
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name6-oxido-5-phenyl-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium
SMILES[O-][N+]1=C(c2ccccc2)C2=NCCCN2c2ccccc21
InChIInChI=1S/C17H15N3O/c21-20-15-10-5-4-9-14(15)19-12-6-11-18-17(19)16(20)13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2
InChIKeyRYACJXHSBTTZID-UHFFFAOYSA-N
XLogP2.94
TPSA41.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.94
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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Frequently Asked Questions

What is the IUPAC name of 6-oxido-5-phenyl-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium?
The IUPAC name of 6-oxido-5-phenyl-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium (CID 11196683) is 6-oxido-5-phenyl-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium.
What is the SMILES notation for 6-oxido-5-phenyl-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium?
The canonical SMILES for 6-oxido-5-phenyl-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium is [O-][N+]1=C(c2ccccc2)C2=NCCCN2c2ccccc21.
What is the InChIKey of 6-oxido-5-phenyl-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium?
The InChIKey is RYACJXHSBTTZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c21-20-15-10-5-4-9-14(15)19-12-6-11-18-17(19)16(20)13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2.
What are the key properties of 6-oxido-5-phenyl-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium?
6-oxido-5-phenyl-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium has a molecular weight of 277.33 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxido-5-phenyl-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium is sourced from PubChem (CID 11196683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).