5-methoxy-1-oxido-6-phenylpyrimidin-1-ium

C11H10N2O2 — CID 12535366

IUPAC5-methoxy-1-oxido-6-phenylpyrimidin-1-ium
SMILESCOc1cnc[n+]([O-])c1-c1ccccc1
InChIInChI=1S/C11H10N2O2/c1-15-10-7-12-8-13(14)11(10)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyIMRZWBWPVILLTK-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.39
Rot. Bonds2

About 5-methoxy-1-oxido-6-phenylpyrimidin-1-ium

5-methoxy-1-oxido-6-phenylpyrimidin-1-ium (PubChem CID 12535366) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 5-methoxy-1-oxido-6-phenylpyrimidin-1-ium.

Molecular Properties

Compound Name5-methoxy-1-oxido-6-phenylpyrimidin-1-ium
PubChem CID12535366
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name5-methoxy-1-oxido-6-phenylpyrimidin-1-ium
SMILESCOc1cnc[n+]([O-])c1-c1ccccc1
InChIInChI=1S/C11H10N2O2/c1-15-10-7-12-8-13(14)11(10)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyIMRZWBWPVILLTK-UHFFFAOYSA-N
XLogP1.39
TPSA49.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-oxido-6-phenylpyrimidin-1-ium?
The IUPAC name of 5-methoxy-1-oxido-6-phenylpyrimidin-1-ium (CID 12535366) is 5-methoxy-1-oxido-6-phenylpyrimidin-1-ium.
What is the SMILES notation for 5-methoxy-1-oxido-6-phenylpyrimidin-1-ium?
The canonical SMILES for 5-methoxy-1-oxido-6-phenylpyrimidin-1-ium is COc1cnc[n+]([O-])c1-c1ccccc1.
What is the InChIKey of 5-methoxy-1-oxido-6-phenylpyrimidin-1-ium?
The InChIKey is IMRZWBWPVILLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-15-10-7-12-8-13(14)11(10)9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of 5-methoxy-1-oxido-6-phenylpyrimidin-1-ium?
5-methoxy-1-oxido-6-phenylpyrimidin-1-ium has a molecular weight of 202.21 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-oxido-6-phenylpyrimidin-1-ium is sourced from PubChem (CID 12535366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).