4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one

C6H6F2N2O2 — CID 103241907

IUPAC4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one
SMILESO=c1cc(OCC(F)F)nc[nH]1
InChIInChI=1S/C6H6F2N2O2/c7-4(8)2-12-6-1-5(11)9-3-10-6/h1,3-4H,2H2,(H,9,10,11)
InChIKeyDQIBKGAZWCYWSD-UHFFFAOYSA-N
MW176.12 g/mol
LogP0.41
Rot. Bonds3

About 4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one

4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one (PubChem CID 103241907) has the molecular formula C6H6F2N2O2 and a molecular weight of 176.12 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one
PubChem CID103241907
Molecular FormulaC6H6F2N2O2
Molecular Weight176.12 g/mol
Exact Mass176.04
IUPAC Name4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one
SMILESO=c1cc(OCC(F)F)nc[nH]1
InChIInChI=1S/C6H6F2N2O2/c7-4(8)2-12-6-1-5(11)9-3-10-6/h1,3-4H,2H2,(H,9,10,11)
InChIKeyDQIBKGAZWCYWSD-UHFFFAOYSA-N
XLogP0.41
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one (CID 103241907) is 4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one is O=c1cc(OCC(F)F)nc[nH]1.
What is the InChIKey of 4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one?
The InChIKey is DQIBKGAZWCYWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O2/c7-4(8)2-12-6-1-5(11)9-3-10-6/h1,3-4H,2H2,(H,9,10,11).
What are the key properties of 4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one?
4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one has a molecular weight of 176.12 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 103241907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).