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

C14H21F3N2O — CID 71100440

IUPAC5,6-ditert-butyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESCC(C)(C)c1ncn(CC(F)(F)F)c(=O)c1C(C)(C)C
InChIInChI=1S/C14H21F3N2O/c1-12(2,3)9-10(13(4,5)6)18-8-19(11(9)20)7-14(15,16)17/h8H,7H2,1-6H3
InChIKeyCLBJOPPACBTKKO-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.40
Rot. Bonds1

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

5,6-ditert-butyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (PubChem CID 71100440) has the molecular formula C14H21F3N2O and a molecular weight of 290.33 g/mol. Its IUPAC name is 5,6-ditert-butyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5,6-ditert-butyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
PubChem CID71100440
Molecular FormulaC14H21F3N2O
Molecular Weight290.33 g/mol
Exact Mass290.16
IUPAC Name5,6-ditert-butyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESCC(C)(C)c1ncn(CC(F)(F)F)c(=O)c1C(C)(C)C
InChIInChI=1S/C14H21F3N2O/c1-12(2,3)9-10(13(4,5)6)18-8-19(11(9)20)7-14(15,16)17/h8H,7H2,1-6H3
InChIKeyCLBJOPPACBTKKO-UHFFFAOYSA-N
XLogP3.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.40
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-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The IUPAC name of 5,6-ditert-butyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (CID 71100440) is 5,6-ditert-butyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 5,6-ditert-butyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The canonical SMILES for 5,6-ditert-butyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is CC(C)(C)c1ncn(CC(F)(F)F)c(=O)c1C(C)(C)C.
What is the InChIKey of 5,6-ditert-butyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The InChIKey is CLBJOPPACBTKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O/c1-12(2,3)9-10(13(4,5)6)18-8-19(11(9)20)7-14(15,16)17/h8H,7H2,1-6H3.
What are the key properties of 5,6-ditert-butyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
5,6-ditert-butyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one has a molecular weight of 290.33 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 71100440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).