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

C17H19FN2O2S — CID 846105

IUPAC5-cyclohexyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCc2ccc(F)cc2)nc(O)c1C1CCCCC1
InChIInChI=1S/C17H19FN2O2S/c18-13-8-6-11(7-9-13)10-23-17-19-15(21)14(16(22)20-17)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H2,19,20,21,22)
InChIKeyFAWQUPIFTQIODZ-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.95
Rot. Bonds4

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

5-cyclohexyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 846105) has the molecular formula C17H19FN2O2S and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-cyclohexyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-cyclohexyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
PubChem CID846105
Molecular FormulaC17H19FN2O2S
Molecular Weight334.42 g/mol
Exact Mass334.12
IUPAC Name5-cyclohexyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCc2ccc(F)cc2)nc(O)c1C1CCCCC1
InChIInChI=1S/C17H19FN2O2S/c18-13-8-6-11(7-9-13)10-23-17-19-15(21)14(16(22)20-17)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H2,19,20,21,22)
InChIKeyFAWQUPIFTQIODZ-UHFFFAOYSA-N
XLogP3.95
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-cyclohexyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one (CID 846105) is 5-cyclohexyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-cyclohexyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-cyclohexyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one is O=c1[nH]c(SCc2ccc(F)cc2)nc(O)c1C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is FAWQUPIFTQIODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O2S/c18-13-8-6-11(7-9-13)10-23-17-19-15(21)14(16(22)20-17)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H2,19,20,21,22).
What are the key properties of 5-cyclohexyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
5-cyclohexyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 334.42 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 846105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).