4-(1,1-difluoroethyl)-1H-pyrimidin-6-one

C6H6F2N2O — CID 136931286

IUPAC4-(1,1-difluoroethyl)-1H-pyrimidin-6-one
SMILESCC(F)(F)c1cc(=O)[nH]cn1
InChIInChI=1S/C6H6F2N2O/c1-6(7,8)4-2-5(11)10-3-9-4/h2-3H,1H3,(H,9,10,11)
InChIKeyUDQKDEUXBUBWFP-UHFFFAOYSA-N
MW160.12 g/mol
LogP0.88
Rot. Bonds1

About 4-(1,1-difluoroethyl)-1H-pyrimidin-6-one

4-(1,1-difluoroethyl)-1H-pyrimidin-6-one (PubChem CID 136931286) has the molecular formula C6H6F2N2O and a molecular weight of 160.12 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)-1H-pyrimidin-6-one
PubChem CID136931286
Molecular FormulaC6H6F2N2O
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name4-(1,1-difluoroethyl)-1H-pyrimidin-6-one
SMILESCC(F)(F)c1cc(=O)[nH]cn1
InChIInChI=1S/C6H6F2N2O/c1-6(7,8)4-2-5(11)10-3-9-4/h2-3H,1H3,(H,9,10,11)
InChIKeyUDQKDEUXBUBWFP-UHFFFAOYSA-N
XLogP0.88
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,1-difluoroethyl)-1H-pyrimidin-6-one (CID 136931286) is 4-(1,1-difluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,1-difluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,1-difluoroethyl)-1H-pyrimidin-6-one is CC(F)(F)c1cc(=O)[nH]cn1.
What is the InChIKey of 4-(1,1-difluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is UDQKDEUXBUBWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O/c1-6(7,8)4-2-5(11)10-3-9-4/h2-3H,1H3,(H,9,10,11).
What are the key properties of 4-(1,1-difluoroethyl)-1H-pyrimidin-6-one?
4-(1,1-difluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 160.12 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136931286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).