1,1-dimethylpyrimidin-1-ium-2-one

C6H9N2O+ — CID 67148120

IUPAC1,1-dimethylpyrimidin-1-ium-2-one
SMILESC[N+]1(C)C=CC=NC1=O
InChIInChI=1S/C6H9N2O/c1-8(2)5-3-4-7-6(8)9/h3-5H,1-2H3/q+1
InChIKeyPLLZUFBVUQVPAP-UHFFFAOYSA-N
MW125.15 g/mol
LogP0.78
Rot. Bonds

About 1,1-dimethylpyrimidin-1-ium-2-one

1,1-dimethylpyrimidin-1-ium-2-one (PubChem CID 67148120) has the molecular formula C6H9N2O+ and a molecular weight of 125.15 g/mol. Its IUPAC name is 1,1-dimethylpyrimidin-1-ium-2-one.

Molecular Properties

Compound Name1,1-dimethylpyrimidin-1-ium-2-one
PubChem CID67148120
Molecular FormulaC6H9N2O+
Molecular Weight125.15 g/mol
Exact Mass125.07
IUPAC Name1,1-dimethylpyrimidin-1-ium-2-one
SMILESC[N+]1(C)C=CC=NC1=O
InChIInChI=1S/C6H9N2O/c1-8(2)5-3-4-7-6(8)9/h3-5H,1-2H3/q+1
InChIKeyPLLZUFBVUQVPAP-UHFFFAOYSA-N
XLogP0.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.15
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylpyrimidin-1-ium-2-one?
The IUPAC name of 1,1-dimethylpyrimidin-1-ium-2-one (CID 67148120) is 1,1-dimethylpyrimidin-1-ium-2-one.
What is the SMILES notation for 1,1-dimethylpyrimidin-1-ium-2-one?
The canonical SMILES for 1,1-dimethylpyrimidin-1-ium-2-one is C[N+]1(C)C=CC=NC1=O.
What is the InChIKey of 1,1-dimethylpyrimidin-1-ium-2-one?
The InChIKey is PLLZUFBVUQVPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N2O/c1-8(2)5-3-4-7-6(8)9/h3-5H,1-2H3/q+1.
What are the key properties of 1,1-dimethylpyrimidin-1-ium-2-one?
1,1-dimethylpyrimidin-1-ium-2-one has a molecular weight of 125.15 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylpyrimidin-1-ium-2-one is sourced from PubChem (CID 67148120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).