2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one

C8H10F2N2O2 — CID 103146592

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(CCOCC(F)F)[nH]1
InChIInChI=1S/C8H10F2N2O2/c9-6(10)5-14-4-2-7-11-3-1-8(13)12-7/h1,3,6H,2,4-5H2,(H,11,12,13)
InChIKeyMIQBAFAWLLYWAL-UHFFFAOYSA-N
MW204.18 g/mol
LogP0.59
Rot. Bonds5

About 2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one

2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 103146592) has the molecular formula C8H10F2N2O2 and a molecular weight of 204.18 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID103146592
Molecular FormulaC8H10F2N2O2
Molecular Weight204.18 g/mol
Exact Mass204.07
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(CCOCC(F)F)[nH]1
InChIInChI=1S/C8H10F2N2O2/c9-6(10)5-14-4-2-7-11-3-1-8(13)12-7/h1,3,6H,2,4-5H2,(H,11,12,13)
InChIKeyMIQBAFAWLLYWAL-UHFFFAOYSA-N
XLogP0.59
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 103146592) is 2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one is O=c1ccnc(CCOCC(F)F)[nH]1.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is MIQBAFAWLLYWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O2/c9-6(10)5-14-4-2-7-11-3-1-8(13)12-7/h1,3,6H,2,4-5H2,(H,11,12,13).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 204.18 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 103146592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).