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

C9H11F3N2O — CID 178099444

IUPAC5-propan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESCC(C)c1cncn(CC(F)(F)F)c1=O
InChIInChI=1S/C9H11F3N2O/c1-6(2)7-3-13-5-14(8(7)15)4-9(10,11)12/h3,5-6H,4H2,1-2H3
InChIKeyDNOFGFIWZWINGM-UHFFFAOYSA-N
MW220.19 g/mol
LogP1.93
Rot. Bonds2

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

5-propan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (PubChem CID 178099444) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 5-propan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-propan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
PubChem CID178099444
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name5-propan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESCC(C)c1cncn(CC(F)(F)F)c1=O
InChIInChI=1S/C9H11F3N2O/c1-6(2)7-3-13-5-14(8(7)15)4-9(10,11)12/h3,5-6H,4H2,1-2H3
InChIKeyDNOFGFIWZWINGM-UHFFFAOYSA-N
XLogP1.93
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-5-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 142716489
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-Butan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 178099631
5-Fluoro-3-(2-methylidenebutyl)pyrimidin-4-one
CID 126793836
5-Methyl-3-(2,2,2-trifluoroethyl)-3,4-dihydropyrimidin-4-one
CID 126857608
3,5-Di(propan-2-yl)pyrimidin-4-one
CID 20641831
3-Ethyl-5-propan-2-ylpyrimidin-4-one
CID 89409698
5-Ethyl-3-propan-2-ylpyrimidin-4-one
CID 89749441
3,5-Diethylpyrimidin-4-one
CID 89749476
3-(2,4-Dimethylpentan-2-yl)-5-propan-2-ylpyrimidin-4-one
CID 90761642
3-Methyl-5-propan-2-ylpyrimidin-4-one
CID 126706123

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The IUPAC name of 5-propan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (CID 178099444) is 5-propan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 5-propan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The canonical SMILES for 5-propan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is CC(C)c1cncn(CC(F)(F)F)c1=O.
What is the InChIKey of 5-propan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The InChIKey is DNOFGFIWZWINGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-6(2)7-3-13-5-14(8(7)15)4-9(10,11)12/h3,5-6H,4H2,1-2H3.
What are the key properties of 5-propan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
5-propan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one has a molecular weight of 220.19 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 178099444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).