3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one

C7H8F2N2O — CID 127012678

IUPAC3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(F)F)cn1
InChIInChI=1S/C7H8F2N2O/c1-5-2-7(12)11(4-10-5)3-6(8)9/h2,4,6H,3H2,1H3
InChIKeyPJSMKIYAQHWYAV-UHFFFAOYSA-N
MW174.15 g/mol
LogP0.82
Rot. Bonds2

About 3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one

3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one (PubChem CID 127012678) has the molecular formula C7H8F2N2O and a molecular weight of 174.15 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one
PubChem CID127012678
Molecular FormulaC7H8F2N2O
Molecular Weight174.15 g/mol
Exact Mass174.06
IUPAC Name3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(F)F)cn1
InChIInChI=1S/C7H8F2N2O/c1-5-2-7(12)11(4-10-5)3-6(8)9/h2,4,6H,3H2,1H3
InChIKeyPJSMKIYAQHWYAV-UHFFFAOYSA-N
XLogP0.82
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 50.82
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-methylpyrimidin-4-one?
The IUPAC name of 3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one (CID 127012678) is 3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one is Cc1cc(=O)n(CC(F)F)cn1.
What is the InChIKey of 3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one?
The InChIKey is PJSMKIYAQHWYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O/c1-5-2-7(12)11(4-10-5)3-6(8)9/h2,4,6H,3H2,1H3.
What are the key properties of 3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one?
3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one has a molecular weight of 174.15 g/mol, XLogP of 0.82, 2 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-methylpyrimidin-4-one is sourced from PubChem (CID 127012678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).