3,4,4-trimethyl-1H-pyrimidin-3-ium

C7H13N2+ — CID 123283405

IUPAC3,4,4-trimethyl-1H-pyrimidin-3-ium
SMILESC[N+]1=CNC=CC1(C)C
InChIInChI=1S/C7H12N2/c1-7(2)4-5-8-6-9(7)3/h4-6H,1-3H3/p+1
InChIKeyLDVOZWKOALWMLB-UHFFFAOYSA-O
MW125.19 g/mol
LogP0.55
Rot. Bonds

About 3,4,4-trimethyl-1H-pyrimidin-3-ium

3,4,4-trimethyl-1H-pyrimidin-3-ium (PubChem CID 123283405) has the molecular formula C7H13N2+ and a molecular weight of 125.19 g/mol. Its IUPAC name is 3,4,4-trimethyl-1H-pyrimidin-3-ium.

Molecular Properties

Compound Name3,4,4-trimethyl-1H-pyrimidin-3-ium
PubChem CID123283405
Molecular FormulaC7H13N2+
Molecular Weight125.19 g/mol
Exact Mass125.11
IUPAC Name3,4,4-trimethyl-1H-pyrimidin-3-ium
SMILESC[N+]1=CNC=CC1(C)C
InChIInChI=1S/C7H12N2/c1-7(2)4-5-8-6-9(7)3/h4-6H,1-3H3/p+1
InChIKeyLDVOZWKOALWMLB-UHFFFAOYSA-O
XLogP0.55
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.19
LogP ≤ 50.55
H-Bond Donors ≤ 51
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 3,4,4-trimethyl-1H-pyrimidin-3-ium?
The IUPAC name of 3,4,4-trimethyl-1H-pyrimidin-3-ium (CID 123283405) is 3,4,4-trimethyl-1H-pyrimidin-3-ium.
What is the SMILES notation for 3,4,4-trimethyl-1H-pyrimidin-3-ium?
The canonical SMILES for 3,4,4-trimethyl-1H-pyrimidin-3-ium is C[N+]1=CNC=CC1(C)C.
What is the InChIKey of 3,4,4-trimethyl-1H-pyrimidin-3-ium?
The InChIKey is LDVOZWKOALWMLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12N2/c1-7(2)4-5-8-6-9(7)3/h4-6H,1-3H3/p+1.
What are the key properties of 3,4,4-trimethyl-1H-pyrimidin-3-ium?
3,4,4-trimethyl-1H-pyrimidin-3-ium has a molecular weight of 125.19 g/mol, XLogP of 0.55, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethyl-1H-pyrimidin-3-ium is sourced from PubChem (CID 123283405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).