2-ethylsulfanyl-5-[(2-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one

C13H13FN2O2S — CID 804088

IUPAC2-ethylsulfanyl-5-[(2-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESCCSc1nc(O)c(Cc2ccccc2F)c(=O)[nH]1
InChIInChI=1S/C13H13FN2O2S/c1-2-19-13-15-11(17)9(12(18)16-13)7-8-5-3-4-6-10(8)14/h3-6H,2,7H2,1H3,(H2,15,16,17,18)
InChIKeyQLWHSWUDUWDDHC-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.32
Rot. Bonds4

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

2-ethylsulfanyl-5-[(2-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 804088) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-[(2-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethylsulfanyl-5-[(2-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
PubChem CID804088
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name2-ethylsulfanyl-5-[(2-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESCCSc1nc(O)c(Cc2ccccc2F)c(=O)[nH]1
InChIInChI=1S/C13H13FN2O2S/c1-2-19-13-15-11(17)9(12(18)16-13)7-8-5-3-4-6-10(8)14/h3-6H,2,7H2,1H3,(H2,15,16,17,18)
InChIKeyQLWHSWUDUWDDHC-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-[(2-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-ethylsulfanyl-5-[(2-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one (CID 804088) is 2-ethylsulfanyl-5-[(2-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethylsulfanyl-5-[(2-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethylsulfanyl-5-[(2-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one is CCSc1nc(O)c(Cc2ccccc2F)c(=O)[nH]1.
What is the InChIKey of 2-ethylsulfanyl-5-[(2-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is QLWHSWUDUWDDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-2-19-13-15-11(17)9(12(18)16-13)7-8-5-3-4-6-10(8)14/h3-6H,2,7H2,1H3,(H2,15,16,17,18).
What are the key properties of 2-ethylsulfanyl-5-[(2-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one?
2-ethylsulfanyl-5-[(2-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 280.32 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-[(2-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 804088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).