5-butan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one

C10H13F3N2O — CID 178099631

IUPAC5-butan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESCCC(C)c1cncn(CC(F)(F)F)c1=O
InChIInChI=1S/C10H13F3N2O/c1-3-7(2)8-4-14-6-15(9(8)16)5-10(11,12)13/h4,6-7H,3,5H2,1-2H3
InChIKeyCLJSISUGZCUGDY-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.32
Rot. Bonds3

About 5-butan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one

5-butan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (PubChem CID 178099631) has the molecular formula C10H13F3N2O and a molecular weight of 234.22 g/mol. Its IUPAC name is 5-butan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-butan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
PubChem CID178099631
Molecular FormulaC10H13F3N2O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC Name5-butan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESCCC(C)c1cncn(CC(F)(F)F)c1=O
InChIInChI=1S/C10H13F3N2O/c1-3-7(2)8-4-14-6-15(9(8)16)5-10(11,12)13/h4,6-7H,3,5H2,1-2H3
InChIKeyCLJSISUGZCUGDY-UHFFFAOYSA-N
XLogP2.32
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Ethyl-3-methyl-2-(trifluoromethyl)pyrimidin-4-one
CID 170583066
3-Methyl-5-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-one
CID 170583157
5-Propan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 178099444
3-Ethyl-5-propan-2-ylpyrimidin-4-one
CID 89409698
5-Butan-2-yl-2,3-dimethylpyrimidin-4-one
CID 153576843
3-Ethyl-5-(2-methylpropyl)pyrimidin-4-one
CID 156479916
3-Ethyl-5-propylpyrimidin-4-one
CID 156480009
3-Methyl-5-propylpyrimidin-4-one
CID 166057367
3-Methyl-5-(2-methylpropyl)pyrimidin-4-one
CID 166057368
5-Propan-2-yl-3-propylpyrimidin-4-one
CID 178099202
3-(2-Methylpropyl)-5-propan-2-ylpyrimidin-4-one
CID 178099241
3-(Cyclobutylmethyl)-5-propan-2-ylpyrimidin-4-one
CID 178099363

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The IUPAC name of 5-butan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (CID 178099631) is 5-butan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 5-butan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The canonical SMILES for 5-butan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is CCC(C)c1cncn(CC(F)(F)F)c1=O.
What is the InChIKey of 5-butan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The InChIKey is CLJSISUGZCUGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O/c1-3-7(2)8-4-14-6-15(9(8)16)5-10(11,12)13/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 5-butan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
5-butan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one has a molecular weight of 234.22 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 178099631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).