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

C8H7F5N2O3 — CID 103241789

IUPAC5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
SMILESCOc1c(OCC(F)(F)C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H7F5N2O3/c1-17-4-5(16)14-3-15-6(4)18-2-7(9,10)8(11,12)13/h3H,2H2,1H3,(H,14,15,16)
InChIKeyFWGBODLCDISAME-UHFFFAOYSA-N
MW274.14 g/mol
LogP1.35
Rot. Bonds4

About 5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one

5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one (PubChem CID 103241789) has the molecular formula C8H7F5N2O3 and a molecular weight of 274.14 g/mol. Its IUPAC name is 5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
PubChem CID103241789
Molecular FormulaC8H7F5N2O3
Molecular Weight274.14 g/mol
Exact Mass274.04
IUPAC Name5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
SMILESCOc1c(OCC(F)(F)C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H7F5N2O3/c1-17-4-5(16)14-3-15-6(4)18-2-7(9,10)8(11,12)13/h3H,2H2,1H3,(H,14,15,16)
InChIKeyFWGBODLCDISAME-UHFFFAOYSA-N
XLogP1.35
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.14
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxy-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136015807
5-(2,2-difluoroethoxy)-1H-pyrimidin-6-one
CID 178112084
5-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 178112152
5-methoxy-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 103240548
4-(2,2-difluoroethoxy)-5-methoxy-1H-pyrimidin-6-one
CID 103241904
5-methoxy-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
CID 103241914
5-methoxy-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
CID 103241926
5-methoxy-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 113792594
5-methoxy-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819405
4-[2-(2,2-difluoroethoxy)ethylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136896829
5-methoxy-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136973716
5-methoxy-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136975607

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one (CID 103241789) is 5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one is COc1c(OCC(F)(F)C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
The InChIKey is FWGBODLCDISAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F5N2O3/c1-17-4-5(16)14-3-15-6(4)18-2-7(9,10)8(11,12)13/h3H,2H2,1H3,(H,14,15,16).
What are the key properties of 5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one has a molecular weight of 274.14 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 103241789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).