2-hydroxy-1,3-dimethyl-6-(trifluoromethyl)pyrimidin-1-ium-4-one

C7H8F3N2O2+ — CID 148669369

IUPAC2-hydroxy-1,3-dimethyl-6-(trifluoromethyl)pyrimidin-1-ium-4-one
SMILESCn1c(O)[n+](C)c(C(F)(F)F)cc1=O
InChIInChI=1S/C7H7F3N2O2/c1-11-4(7(8,9)10)3-5(13)12(2)6(11)14/h3H,1-2H3/p+1
InChIKeyNPJVLHHOGCGSIG-UHFFFAOYSA-O
MW209.15 g/mol
LogP-0.07
Rot. Bonds

About 2-hydroxy-1,3-dimethyl-6-(trifluoromethyl)pyrimidin-1-ium-4-one

2-hydroxy-1,3-dimethyl-6-(trifluoromethyl)pyrimidin-1-ium-4-one (PubChem CID 148669369) has the molecular formula C7H8F3N2O2+ and a molecular weight of 209.15 g/mol. Its IUPAC name is 2-hydroxy-1,3-dimethyl-6-(trifluoromethyl)pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name2-hydroxy-1,3-dimethyl-6-(trifluoromethyl)pyrimidin-1-ium-4-one
PubChem CID148669369
Molecular FormulaC7H8F3N2O2+
Molecular Weight209.15 g/mol
Exact Mass209.05
IUPAC Name2-hydroxy-1,3-dimethyl-6-(trifluoromethyl)pyrimidin-1-ium-4-one
SMILESCn1c(O)[n+](C)c(C(F)(F)F)cc1=O
InChIInChI=1S/C7H7F3N2O2/c1-11-4(7(8,9)10)3-5(13)12(2)6(11)14/h3H,1-2H3/p+1
InChIKeyNPJVLHHOGCGSIG-UHFFFAOYSA-O
XLogP-0.07
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.15
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Potassium 1-methyl-6-oxo-4-(trifluoromethyl)1,6-dihydropyrimidin-2-olate
CID 138756302
2-Ethoxy-3-methyl-6-(trifluoromethyl)pyrimidin-4(3h)-one
CID 138756307
3-Methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 21510767
6-Oxo-4-(trifluoromethyl)pyrimidine-1-carbonitrile
CID 21570737
1-Methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-olate
CID 22974786
3-(2,2-Difluoroethyl)-6-methylpyrimidin-4-one
CID 127012678
6-(Difluoromethyl)-3-methylpyrimidin-4-one
CID 129260618
6-(1,1-Difluoroethyl)-3-methylpyrimidin-4-one
CID 129260636
Ethane;3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 141916701
Ethane;3-ethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 141927765
3-Ethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 141927766
3-(Difluoromethyl)-2-methoxy-6-methylpyrimidin-4-one
CID 79375363

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1,3-dimethyl-6-(trifluoromethyl)pyrimidin-1-ium-4-one?
The IUPAC name of 2-hydroxy-1,3-dimethyl-6-(trifluoromethyl)pyrimidin-1-ium-4-one (CID 148669369) is 2-hydroxy-1,3-dimethyl-6-(trifluoromethyl)pyrimidin-1-ium-4-one.
What is the SMILES notation for 2-hydroxy-1,3-dimethyl-6-(trifluoromethyl)pyrimidin-1-ium-4-one?
The canonical SMILES for 2-hydroxy-1,3-dimethyl-6-(trifluoromethyl)pyrimidin-1-ium-4-one is Cn1c(O)[n+](C)c(C(F)(F)F)cc1=O.
What is the InChIKey of 2-hydroxy-1,3-dimethyl-6-(trifluoromethyl)pyrimidin-1-ium-4-one?
The InChIKey is NPJVLHHOGCGSIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H7F3N2O2/c1-11-4(7(8,9)10)3-5(13)12(2)6(11)14/h3H,1-2H3/p+1.
What are the key properties of 2-hydroxy-1,3-dimethyl-6-(trifluoromethyl)pyrimidin-1-ium-4-one?
2-hydroxy-1,3-dimethyl-6-(trifluoromethyl)pyrimidin-1-ium-4-one has a molecular weight of 209.15 g/mol, XLogP of -0.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1,3-dimethyl-6-(trifluoromethyl)pyrimidin-1-ium-4-one is sourced from PubChem (CID 148669369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).