5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one

C13H13FN2O2S — CID 705731

IUPAC5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESCCc1c(O)nc(SCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C13H13FN2O2S/c1-2-10-11(17)15-13(16-12(10)18)19-7-8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H2,15,16,17,18)
InChIKeyDWWCDPNNAXZPRT-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.47
Rot. Bonds4

About 5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one

5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 705731) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
PubChem CID705731
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESCCc1c(O)nc(SCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C13H13FN2O2S/c1-2-10-11(17)15-13(16-12(10)18)19-7-8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H2,15,16,17,18)
InChIKeyDWWCDPNNAXZPRT-UHFFFAOYSA-N
XLogP2.47
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one (CID 705731) is 5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one is CCc1c(O)nc(SCc2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of 5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is DWWCDPNNAXZPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-2-10-11(17)15-13(16-12(10)18)19-7-8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H2,15,16,17,18).
What are the key properties of 5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 280.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 705731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).