5,6-dimethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one

C8H9F3N2O — CID 162589057

IUPAC5,6-dimethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESCc1ncn(CC(F)(F)F)c(=O)c1C
InChIInChI=1S/C8H9F3N2O/c1-5-6(2)12-4-13(7(5)14)3-8(9,10)11/h4H,3H2,1-2H3
InChIKeyRNTKSFNGBUSPNL-UHFFFAOYSA-N
MW206.17 g/mol
LogP1.42
Rot. Bonds1

About 5,6-dimethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one

5,6-dimethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (PubChem CID 162589057) has the molecular formula C8H9F3N2O and a molecular weight of 206.17 g/mol. Its IUPAC name is 5,6-dimethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
PubChem CID162589057
Molecular FormulaC8H9F3N2O
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC Name5,6-dimethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESCc1ncn(CC(F)(F)F)c(=O)c1C
InChIInChI=1S/C8H9F3N2O/c1-5-6(2)12-4-13(7(5)14)3-8(9,10)11/h4H,3H2,1-2H3
InChIKeyRNTKSFNGBUSPNL-UHFFFAOYSA-N
XLogP1.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (CID 162589057) is 5,6-dimethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is Cc1ncn(CC(F)(F)F)c(=O)c1C.
What is the InChIKey of 5,6-dimethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The InChIKey is RNTKSFNGBUSPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O/c1-5-6(2)12-4-13(7(5)14)3-8(9,10)11/h4H,3H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
5,6-dimethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one has a molecular weight of 206.17 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 162589057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).