4-ethyl-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

C11H14F4N2O2 — CID 136890423

IUPAC4-ethyl-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCCc1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1C
InChIInChI=1S/C11H14F4N2O2/c1-3-7-6(2)9(18)17-8(16-7)4-19-5-11(14,15)10(12)13/h10H,3-5H2,1-2H3,(H,16,17,18)
InChIKeyAYGFYWVQJLYCRV-UHFFFAOYSA-N
MW282.24 g/mol
LogP2.06
Rot. Bonds6

About 4-ethyl-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

4-ethyl-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890423) has the molecular formula C11H14F4N2O2 and a molecular weight of 282.24 g/mol. Its IUPAC name is 4-ethyl-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-ethyl-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890423
Molecular FormulaC11H14F4N2O2
Molecular Weight282.24 g/mol
Exact Mass282.10
IUPAC Name4-ethyl-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCCc1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1C
InChIInChI=1S/C11H14F4N2O2/c1-3-7-6(2)9(18)17-8(16-7)4-19-5-11(14,15)10(12)13/h10H,3-5H2,1-2H3,(H,16,17,18)
InChIKeyAYGFYWVQJLYCRV-UHFFFAOYSA-N
XLogP2.06
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxy-2-methyl-6-pentafluoroethyl-5-trifluoromethylpyrimidine
CID 135485181
4-ethyl-2-methyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
CID 141520865
5-ethyl-4-hydroxy-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 103473470
4-hydroxy-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 113819702
2,4-dimethyl-5-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]-1H-pyrimidin-6-one
CID 136148420
2-(2,2,2-Trifluoroethoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696208
2-(2,2,3,3-Tetrafluoropropoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696284
5-ethyl-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842431
2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-methyl-1H-pyrimidin-6-one
CID 136842440
4-ethyl-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842441
5-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136852734
4-amino-5-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890395

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-ethyl-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (CID 136890423) is 4-ethyl-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-ethyl-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-ethyl-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is CCc1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1C.
What is the InChIKey of 4-ethyl-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is AYGFYWVQJLYCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4N2O2/c1-3-7-6(2)9(18)17-8(16-7)4-19-5-11(14,15)10(12)13/h10H,3-5H2,1-2H3,(H,16,17,18).
What are the key properties of 4-ethyl-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
4-ethyl-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 282.24 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).