5-ethenyl-1-methylpyrimidin-1-ium

C7H9N2+ — CID 170916524

IUPAC5-ethenyl-1-methylpyrimidin-1-ium
SMILESC=Cc1cnc[n+](C)c1
InChIInChI=1S/C7H9N2/c1-3-7-4-8-6-9(2)5-7/h3-6H,1H2,2H3/q+1
InChIKeyOBLNDKIKUUIFBM-UHFFFAOYSA-N
MW121.16 g/mol
LogP0.55
Rot. Bonds1

About 5-ethenyl-1-methylpyrimidin-1-ium

5-ethenyl-1-methylpyrimidin-1-ium (PubChem CID 170916524) has the molecular formula C7H9N2+ and a molecular weight of 121.16 g/mol. Its IUPAC name is 5-ethenyl-1-methylpyrimidin-1-ium.

Molecular Properties

Compound Name5-ethenyl-1-methylpyrimidin-1-ium
PubChem CID170916524
Molecular FormulaC7H9N2+
Molecular Weight121.16 g/mol
Exact Mass121.08
IUPAC Name5-ethenyl-1-methylpyrimidin-1-ium
SMILESC=Cc1cnc[n+](C)c1
InChIInChI=1S/C7H9N2/c1-3-7-4-8-6-9(2)5-7/h3-6H,1H2,2H3/q+1
InChIKeyOBLNDKIKUUIFBM-UHFFFAOYSA-N
XLogP0.55
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.16
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-ethenyl-1-methylpyrimidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-1-methylpyrimidin-1-ium?
The IUPAC name of 5-ethenyl-1-methylpyrimidin-1-ium (CID 170916524) is 5-ethenyl-1-methylpyrimidin-1-ium.
What is the SMILES notation for 5-ethenyl-1-methylpyrimidin-1-ium?
The canonical SMILES for 5-ethenyl-1-methylpyrimidin-1-ium is C=Cc1cnc[n+](C)c1.
What is the InChIKey of 5-ethenyl-1-methylpyrimidin-1-ium?
The InChIKey is OBLNDKIKUUIFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N2/c1-3-7-4-8-6-9(2)5-7/h3-6H,1H2,2H3/q+1.
What are the key properties of 5-ethenyl-1-methylpyrimidin-1-ium?
5-ethenyl-1-methylpyrimidin-1-ium has a molecular weight of 121.16 g/mol, XLogP of 0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-1-methylpyrimidin-1-ium is sourced from PubChem (CID 170916524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).