5,6-ditert-butyl-2-ethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one

C16H25F3N2O — CID 159867555

IUPAC5,6-ditert-butyl-2-ethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESCCc1nc(C(C)(C)C)c(C(C)(C)C)c(=O)n1CC(F)(F)F
InChIInChI=1S/C16H25F3N2O/c1-8-10-20-12(15(5,6)7)11(14(2,3)4)13(22)21(10)9-16(17,18)19/h8-9H2,1-7H3
InChIKeyXYCNIYOBPCTHDY-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.96
Rot. Bonds2

About 5,6-ditert-butyl-2-ethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one

5,6-ditert-butyl-2-ethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (PubChem CID 159867555) has the molecular formula C16H25F3N2O and a molecular weight of 318.38 g/mol. Its IUPAC name is 5,6-ditert-butyl-2-ethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5,6-ditert-butyl-2-ethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
PubChem CID159867555
Molecular FormulaC16H25F3N2O
Molecular Weight318.38 g/mol
Exact Mass318.19
IUPAC Name5,6-ditert-butyl-2-ethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESCCc1nc(C(C)(C)C)c(C(C)(C)C)c(=O)n1CC(F)(F)F
InChIInChI=1S/C16H25F3N2O/c1-8-10-20-12(15(5,6)7)11(14(2,3)4)13(22)21(10)9-16(17,18)19/h8-9H2,1-7H3
InChIKeyXYCNIYOBPCTHDY-UHFFFAOYSA-N
XLogP3.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-2-ethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The IUPAC name of 5,6-ditert-butyl-2-ethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (CID 159867555) is 5,6-ditert-butyl-2-ethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 5,6-ditert-butyl-2-ethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The canonical SMILES for 5,6-ditert-butyl-2-ethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is CCc1nc(C(C)(C)C)c(C(C)(C)C)c(=O)n1CC(F)(F)F.
What is the InChIKey of 5,6-ditert-butyl-2-ethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The InChIKey is XYCNIYOBPCTHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N2O/c1-8-10-20-12(15(5,6)7)11(14(2,3)4)13(22)21(10)9-16(17,18)19/h8-9H2,1-7H3.
What are the key properties of 5,6-ditert-butyl-2-ethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
5,6-ditert-butyl-2-ethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one has a molecular weight of 318.38 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-2-ethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 159867555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).