4-hydroxy-4-pyrimidin-2-yl-1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butan-1-one

C16H12F4N2O3S — CID 162572590

IUPAC4-hydroxy-4-pyrimidin-2-yl-1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butan-1-one
SMILESO=C(CCC(O)c1ncccn1)c1ccc2c(c1)SC(F)(F)C(F)(F)O2
InChIInChI=1S/C16H12F4N2O3S/c17-15(18)16(19,20)26-13-8-9(2-5-12(13)25-15)10(23)3-4-11(24)14-21-6-1-7-22-14/h1-2,5-8,11,24H,3-4H2
InChIKeyMXJXFAPCYQWAMU-UHFFFAOYSA-N
MW388.34 g/mol
LogP3.84
Rot. Bonds5

About 4-hydroxy-4-pyrimidin-2-yl-1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butan-1-one

4-hydroxy-4-pyrimidin-2-yl-1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butan-1-one (PubChem CID 162572590) has the molecular formula C16H12F4N2O3S and a molecular weight of 388.34 g/mol. Its IUPAC name is 4-hydroxy-4-pyrimidin-2-yl-1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butan-1-one.

Molecular Properties

Compound Name4-hydroxy-4-pyrimidin-2-yl-1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butan-1-one
PubChem CID162572590
Molecular FormulaC16H12F4N2O3S
Molecular Weight388.34 g/mol
Exact Mass388.05
IUPAC Name4-hydroxy-4-pyrimidin-2-yl-1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butan-1-one
SMILESO=C(CCC(O)c1ncccn1)c1ccc2c(c1)SC(F)(F)C(F)(F)O2
InChIInChI=1S/C16H12F4N2O3S/c17-15(18)16(19,20)26-13-8-9(2-5-12(13)25-15)10(23)3-4-11(24)14-21-6-1-7-22-14/h1-2,5-8,11,24H,3-4H2
InChIKeyMXJXFAPCYQWAMU-UHFFFAOYSA-N
XLogP3.84
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-hydroxy-4-pyrimidin-2-yl-1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butan-1-one?
The IUPAC name of 4-hydroxy-4-pyrimidin-2-yl-1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butan-1-one (CID 162572590) is 4-hydroxy-4-pyrimidin-2-yl-1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butan-1-one.
What is the SMILES notation for 4-hydroxy-4-pyrimidin-2-yl-1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butan-1-one?
The canonical SMILES for 4-hydroxy-4-pyrimidin-2-yl-1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butan-1-one is O=C(CCC(O)c1ncccn1)c1ccc2c(c1)SC(F)(F)C(F)(F)O2.
What is the InChIKey of 4-hydroxy-4-pyrimidin-2-yl-1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butan-1-one?
The InChIKey is MXJXFAPCYQWAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N2O3S/c17-15(18)16(19,20)26-13-8-9(2-5-12(13)25-15)10(23)3-4-11(24)14-21-6-1-7-22-14/h1-2,5-8,11,24H,3-4H2.
What are the key properties of 4-hydroxy-4-pyrimidin-2-yl-1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butan-1-one?
4-hydroxy-4-pyrimidin-2-yl-1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butan-1-one has a molecular weight of 388.34 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-pyrimidin-2-yl-1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butan-1-one is sourced from PubChem (CID 162572590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).