2-ethyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one

C9H9F5N2O2 — CID 103241791

IUPAC2-ethyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
SMILESCCc1nc(OCC(F)(F)C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H9F5N2O2/c1-2-5-15-6(17)3-7(16-5)18-4-8(10,11)9(12,13)14/h3H,2,4H2,1H3,(H,15,16,17)
InChIKeyZISOXSPHZDZULC-UHFFFAOYSA-N
MW272.17 g/mol
LogP1.91
Rot. Bonds4

About 2-ethyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one

2-ethyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one (PubChem CID 103241791) has the molecular formula C9H9F5N2O2 and a molecular weight of 272.17 g/mol. Its IUPAC name is 2-ethyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
PubChem CID103241791
Molecular FormulaC9H9F5N2O2
Molecular Weight272.17 g/mol
Exact Mass272.06
IUPAC Name2-ethyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
SMILESCCc1nc(OCC(F)(F)C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H9F5N2O2/c1-2-5-15-6(17)3-7(16-5)18-4-8(10,11)9(12,13)14/h3H,2,4H2,1H3,(H,15,16,17)
InChIKeyZISOXSPHZDZULC-UHFFFAOYSA-N
XLogP1.91
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one (CID 103241791) is 2-ethyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one is CCc1nc(OCC(F)(F)C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
The InChIKey is ZISOXSPHZDZULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F5N2O2/c1-2-5-15-6(17)3-7(16-5)18-4-8(10,11)9(12,13)14/h3H,2,4H2,1H3,(H,15,16,17).
What are the key properties of 2-ethyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
2-ethyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one has a molecular weight of 272.17 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 103241791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).