1,2,4,6-tetramethylpyrimidin-1-ium

C8H13N2+ — CID 3774525

IUPAC1,2,4,6-tetramethylpyrimidin-1-ium
SMILESCc1cc(C)[n+](C)c(C)n1
InChIInChI=1S/C8H13N2/c1-6-5-7(2)10(4)8(3)9-6/h5H,1-4H3/q+1
InChIKeyJQNFVHLDSDIARE-UHFFFAOYSA-N
MW137.21 g/mol
LogP0.83
Rot. Bonds

About 1,2,4,6-tetramethylpyrimidin-1-ium

1,2,4,6-tetramethylpyrimidin-1-ium (PubChem CID 3774525) has the molecular formula C8H13N2+ and a molecular weight of 137.21 g/mol. Its IUPAC name is 1,2,4,6-tetramethylpyrimidin-1-ium.

Molecular Properties

Compound Name1,2,4,6-tetramethylpyrimidin-1-ium
PubChem CID3774525
Molecular FormulaC8H13N2+
Molecular Weight137.21 g/mol
Exact Mass137.11
IUPAC Name1,2,4,6-tetramethylpyrimidin-1-ium
SMILESCc1cc(C)[n+](C)c(C)n1
InChIInChI=1S/C8H13N2/c1-6-5-7(2)10(4)8(3)9-6/h5H,1-4H3/q+1
InChIKeyJQNFVHLDSDIARE-UHFFFAOYSA-N
XLogP0.83
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.21
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,2,4,6-tetramethylpyrimidin-1-ium?
The IUPAC name of 1,2,4,6-tetramethylpyrimidin-1-ium (CID 3774525) is 1,2,4,6-tetramethylpyrimidin-1-ium.
What is the SMILES notation for 1,2,4,6-tetramethylpyrimidin-1-ium?
The canonical SMILES for 1,2,4,6-tetramethylpyrimidin-1-ium is Cc1cc(C)[n+](C)c(C)n1.
What is the InChIKey of 1,2,4,6-tetramethylpyrimidin-1-ium?
The InChIKey is JQNFVHLDSDIARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N2/c1-6-5-7(2)10(4)8(3)9-6/h5H,1-4H3/q+1.
What are the key properties of 1,2,4,6-tetramethylpyrimidin-1-ium?
1,2,4,6-tetramethylpyrimidin-1-ium has a molecular weight of 137.21 g/mol, XLogP of 0.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,6-tetramethylpyrimidin-1-ium is sourced from PubChem (CID 3774525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).