1,2-dimethyl-4-(trifluoromethyl)pyrimidin-3-ium

C7H8F3N2+ — CID 162580423

IUPAC1,2-dimethyl-4-(trifluoromethyl)pyrimidin-3-ium
SMILESCC1=[N+]=C(C(F)(F)F)C=CN1C
InChIInChI=1S/C7H8F3N2/c1-5-11-6(7(8,9)10)3-4-12(5)2/h3-4H,1-2H3/q+1
InChIKeyYPSRWDRHFGVGTE-UHFFFAOYSA-N
MW177.15 g/mol
LogP0.93
Rot. Bonds

About 1,2-dimethyl-4-(trifluoromethyl)pyrimidin-3-ium

1,2-dimethyl-4-(trifluoromethyl)pyrimidin-3-ium (PubChem CID 162580423) has the molecular formula C7H8F3N2+ and a molecular weight of 177.15 g/mol. Its IUPAC name is 1,2-dimethyl-4-(trifluoromethyl)pyrimidin-3-ium.

Molecular Properties

Compound Name1,2-dimethyl-4-(trifluoromethyl)pyrimidin-3-ium
PubChem CID162580423
Molecular FormulaC7H8F3N2+
Molecular Weight177.15 g/mol
Exact Mass177.06
IUPAC Name1,2-dimethyl-4-(trifluoromethyl)pyrimidin-3-ium
SMILESCC1=[N+]=C(C(F)(F)F)C=CN1C
InChIInChI=1S/C7H8F3N2/c1-5-11-6(7(8,9)10)3-4-12(5)2/h3-4H,1-2H3/q+1
InChIKeyYPSRWDRHFGVGTE-UHFFFAOYSA-N
XLogP0.93
TPSA17.34 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.15
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-(trifluoromethyl)pyrimidin-3-ium?
The IUPAC name of 1,2-dimethyl-4-(trifluoromethyl)pyrimidin-3-ium (CID 162580423) is 1,2-dimethyl-4-(trifluoromethyl)pyrimidin-3-ium.
What is the SMILES notation for 1,2-dimethyl-4-(trifluoromethyl)pyrimidin-3-ium?
The canonical SMILES for 1,2-dimethyl-4-(trifluoromethyl)pyrimidin-3-ium is CC1=[N+]=C(C(F)(F)F)C=CN1C.
What is the InChIKey of 1,2-dimethyl-4-(trifluoromethyl)pyrimidin-3-ium?
The InChIKey is YPSRWDRHFGVGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N2/c1-5-11-6(7(8,9)10)3-4-12(5)2/h3-4H,1-2H3/q+1.
What are the key properties of 1,2-dimethyl-4-(trifluoromethyl)pyrimidin-3-ium?
1,2-dimethyl-4-(trifluoromethyl)pyrimidin-3-ium has a molecular weight of 177.15 g/mol, XLogP of 0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-(trifluoromethyl)pyrimidin-3-ium is sourced from PubChem (CID 162580423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).