4-[2-(4-acetyloxybutylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-yl]oxybutyl acetate

C17H23F3N2O5S — CID 138454601

IUPAC4-[2-(4-acetyloxybutylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-yl]oxybutyl acetate
SMILESCC(=O)OCCCCOc1cc(C(F)(F)F)nc(SCCCCOC(C)=O)n1
InChIInChI=1S/C17H23F3N2O5S/c1-12(23)25-7-3-4-9-27-15-11-14(17(18,19)20)21-16(22-15)28-10-6-5-8-26-13(2)24/h11H,3-10H2,1-2H3
InChIKeyZPAKKSARTMSTMQ-UHFFFAOYSA-N
MW424.44 g/mol
LogP3.65
Rot. Bonds12

About 4-[2-(4-acetyloxybutylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-yl]oxybutyl acetate

4-[2-(4-acetyloxybutylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-yl]oxybutyl acetate (PubChem CID 138454601) has the molecular formula C17H23F3N2O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is 4-[2-(4-acetyloxybutylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-yl]oxybutyl acetate.

Molecular Properties

Compound Name4-[2-(4-acetyloxybutylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-yl]oxybutyl acetate
PubChem CID138454601
Molecular FormulaC17H23F3N2O5S
Molecular Weight424.44 g/mol
Exact Mass424.13
IUPAC Name4-[2-(4-acetyloxybutylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-yl]oxybutyl acetate
SMILESCC(=O)OCCCCOc1cc(C(F)(F)F)nc(SCCCCOC(C)=O)n1
InChIInChI=1S/C17H23F3N2O5S/c1-12(23)25-7-3-4-9-27-15-11-14(17(18,19)20)21-16(22-15)28-10-6-5-8-26-13(2)24/h11H,3-10H2,1-2H3
InChIKeyZPAKKSARTMSTMQ-UHFFFAOYSA-N
XLogP3.65
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-[2-(4-acetyloxybutylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-yl]oxybutyl acetate?
The IUPAC name of 4-[2-(4-acetyloxybutylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-yl]oxybutyl acetate (CID 138454601) is 4-[2-(4-acetyloxybutylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-yl]oxybutyl acetate.
What is the SMILES notation for 4-[2-(4-acetyloxybutylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-yl]oxybutyl acetate?
The canonical SMILES for 4-[2-(4-acetyloxybutylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-yl]oxybutyl acetate is CC(=O)OCCCCOc1cc(C(F)(F)F)nc(SCCCCOC(C)=O)n1.
What is the InChIKey of 4-[2-(4-acetyloxybutylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-yl]oxybutyl acetate?
The InChIKey is ZPAKKSARTMSTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O5S/c1-12(23)25-7-3-4-9-27-15-11-14(17(18,19)20)21-16(22-15)28-10-6-5-8-26-13(2)24/h11H,3-10H2,1-2H3.
What are the key properties of 4-[2-(4-acetyloxybutylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-yl]oxybutyl acetate?
4-[2-(4-acetyloxybutylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-yl]oxybutyl acetate has a molecular weight of 424.44 g/mol, XLogP of 3.65, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-acetyloxybutylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-yl]oxybutyl acetate is sourced from PubChem (CID 138454601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).