2-propan-2-yl-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one

C9H11F3N2O2 — CID 103240554

IUPAC2-propan-2-yl-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
SMILESCC(C)c1nc(OCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H11F3N2O2/c1-5(2)8-13-6(15)3-7(14-8)16-4-9(10,11)12/h3,5H,4H2,1-2H3,(H,13,14,15)
InChIKeyCLWZKYZUOGLYCR-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.83
Rot. Bonds3

About 2-propan-2-yl-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one

2-propan-2-yl-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one (PubChem CID 103240554) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 2-propan-2-yl-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-propan-2-yl-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
PubChem CID103240554
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name2-propan-2-yl-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
SMILESCC(C)c1nc(OCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H11F3N2O2/c1-5(2)8-13-6(15)3-7(14-8)16-4-9(10,11)12/h3,5H,4H2,1-2H3,(H,13,14,15)
InChIKeyCLWZKYZUOGLYCR-UHFFFAOYSA-N
XLogP1.83
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one?
The IUPAC name of 2-propan-2-yl-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one (CID 103240554) is 2-propan-2-yl-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-propan-2-yl-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 2-propan-2-yl-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one is CC(C)c1nc(OCC(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-propan-2-yl-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one?
The InChIKey is CLWZKYZUOGLYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-5(2)8-13-6(15)3-7(14-8)16-4-9(10,11)12/h3,5H,4H2,1-2H3,(H,13,14,15).
What are the key properties of 2-propan-2-yl-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one?
2-propan-2-yl-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one has a molecular weight of 236.19 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 103240554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).