4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfanylpyrimidin-4-yl]oxybutyl acetate

C14H15F7N2O3S — CID 133064146

IUPAC4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfanylpyrimidin-4-yl]oxybutyl acetate
SMILESCSc1nc(OCCCCOC(C)=O)cc(C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C14H15F7N2O3S/c1-8(24)25-5-3-4-6-26-10-7-9(22-11(23-10)27-2)12(15,16)13(17,18)14(19,20)21/h7H,3-6H2,1-2H3
InChIKeyUIBBEKBXLZQVEJ-UHFFFAOYSA-N
MW424.34 g/mol
LogP4.21
Rot. Bonds9

About 4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfanylpyrimidin-4-yl]oxybutyl acetate

4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfanylpyrimidin-4-yl]oxybutyl acetate (PubChem CID 133064146) has the molecular formula C14H15F7N2O3S and a molecular weight of 424.34 g/mol. Its IUPAC name is 4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfanylpyrimidin-4-yl]oxybutyl acetate.

Molecular Properties

Compound Name4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfanylpyrimidin-4-yl]oxybutyl acetate
PubChem CID133064146
Molecular FormulaC14H15F7N2O3S
Molecular Weight424.34 g/mol
Exact Mass424.07
IUPAC Name4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfanylpyrimidin-4-yl]oxybutyl acetate
SMILESCSc1nc(OCCCCOC(C)=O)cc(C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C14H15F7N2O3S/c1-8(24)25-5-3-4-6-26-10-7-9(22-11(23-10)27-2)12(15,16)13(17,18)14(19,20)21/h7H,3-6H2,1-2H3
InChIKeyUIBBEKBXLZQVEJ-UHFFFAOYSA-N
XLogP4.21
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfanylpyrimidin-4-yl]oxybutyl acetate?
The IUPAC name of 4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfanylpyrimidin-4-yl]oxybutyl acetate (CID 133064146) is 4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfanylpyrimidin-4-yl]oxybutyl acetate.
What is the SMILES notation for 4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfanylpyrimidin-4-yl]oxybutyl acetate?
The canonical SMILES for 4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfanylpyrimidin-4-yl]oxybutyl acetate is CSc1nc(OCCCCOC(C)=O)cc(C(F)(F)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfanylpyrimidin-4-yl]oxybutyl acetate?
The InChIKey is UIBBEKBXLZQVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F7N2O3S/c1-8(24)25-5-3-4-6-26-10-7-9(22-11(23-10)27-2)12(15,16)13(17,18)14(19,20)21/h7H,3-6H2,1-2H3.
What are the key properties of 4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfanylpyrimidin-4-yl]oxybutyl acetate?
4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfanylpyrimidin-4-yl]oxybutyl acetate has a molecular weight of 424.34 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfanylpyrimidin-4-yl]oxybutyl acetate is sourced from PubChem (CID 133064146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).