3-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-one

C9H12F2N2O — CID 178099231

IUPAC3-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC(F)F)cn1
InChIInChI=1S/C9H12F2N2O/c1-6(2)7-3-9(14)13(5-12-7)4-8(10)11/h3,5-6,8H,4H2,1-2H3
InChIKeyVFKOOFXTTOGEIU-UHFFFAOYSA-N
MW202.20 g/mol
LogP1.63
Rot. Bonds3

About 3-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-one

3-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-one (PubChem CID 178099231) has the molecular formula C9H12F2N2O and a molecular weight of 202.20 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-one
PubChem CID178099231
Molecular FormulaC9H12F2N2O
Molecular Weight202.20 g/mol
Exact Mass202.09
IUPAC Name3-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC(F)F)cn1
InChIInChI=1S/C9H12F2N2O/c1-6(2)7-3-9(14)13(5-12-7)4-8(10)11/h3,5-6,8H,4H2,1-2H3
InChIKeyVFKOOFXTTOGEIU-UHFFFAOYSA-N
XLogP1.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-one?
The IUPAC name of 3-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-one (CID 178099231) is 3-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-one is CC(C)c1cc(=O)n(CC(F)F)cn1.
What is the InChIKey of 3-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-one?
The InChIKey is VFKOOFXTTOGEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O/c1-6(2)7-3-9(14)13(5-12-7)4-8(10)11/h3,5-6,8H,4H2,1-2H3.
What are the key properties of 3-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-one?
3-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-one has a molecular weight of 202.20 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-6-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 178099231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).