1-ethyl-3-methylpyrimidin-1-ium-4-one

C7H11N2O+ — CID 817740

IUPAC1-ethyl-3-methylpyrimidin-1-ium-4-one
SMILESCC[n+]1ccc(=O)n(C)c1
InChIInChI=1S/C7H11N2O/c1-3-9-5-4-7(10)8(2)6-9/h4-6H,3H2,1-2H3/q+1
InChIKeyCUVXYZJOYKADIL-UHFFFAOYSA-N
MW139.18 g/mol
LogP-0.31
Rot. Bonds1

About 1-ethyl-3-methylpyrimidin-1-ium-4-one

1-ethyl-3-methylpyrimidin-1-ium-4-one (PubChem CID 817740) has the molecular formula C7H11N2O+ and a molecular weight of 139.18 g/mol. Its IUPAC name is 1-ethyl-3-methylpyrimidin-1-ium-4-one.

Molecular Properties

Compound Name1-ethyl-3-methylpyrimidin-1-ium-4-one
PubChem CID817740
Molecular FormulaC7H11N2O+
Molecular Weight139.18 g/mol
Exact Mass139.09
IUPAC Name1-ethyl-3-methylpyrimidin-1-ium-4-one
SMILESCC[n+]1ccc(=O)n(C)c1
InChIInChI=1S/C7H11N2O/c1-3-9-5-4-7(10)8(2)6-9/h4-6H,3H2,1-2H3/q+1
InChIKeyCUVXYZJOYKADIL-UHFFFAOYSA-N
XLogP-0.31
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-ethyl-3-methylpyrimidin-1-ium-4-one?
The IUPAC name of 1-ethyl-3-methylpyrimidin-1-ium-4-one (CID 817740) is 1-ethyl-3-methylpyrimidin-1-ium-4-one.
What is the SMILES notation for 1-ethyl-3-methylpyrimidin-1-ium-4-one?
The canonical SMILES for 1-ethyl-3-methylpyrimidin-1-ium-4-one is CC[n+]1ccc(=O)n(C)c1.
What is the InChIKey of 1-ethyl-3-methylpyrimidin-1-ium-4-one?
The InChIKey is CUVXYZJOYKADIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N2O/c1-3-9-5-4-7(10)8(2)6-9/h4-6H,3H2,1-2H3/q+1.
What are the key properties of 1-ethyl-3-methylpyrimidin-1-ium-4-one?
1-ethyl-3-methylpyrimidin-1-ium-4-one has a molecular weight of 139.18 g/mol, XLogP of -0.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylpyrimidin-1-ium-4-one is sourced from PubChem (CID 817740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).