4-[(3-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

C16H17FN2O2S — CID 41245698

IUPAC4-[(3-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2cccc(F)c2)c2c(n1CCO)CCC2
InChIInChI=1S/C16H17FN2O2S/c17-12-4-1-3-11(9-12)10-22-15-13-5-2-6-14(13)19(7-8-20)16(21)18-15/h1,3-4,9,20H,2,5-8,10H2
InChIKeyIKCOXKNADIPOKF-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.16
Rot. Bonds5

About 4-[(3-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

4-[(3-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 41245698) has the molecular formula C16H17FN2O2S and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID41245698
Molecular FormulaC16H17FN2O2S
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Name4-[(3-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2cccc(F)c2)c2c(n1CCO)CCC2
InChIInChI=1S/C16H17FN2O2S/c17-12-4-1-3-11(9-12)10-22-15-13-5-2-6-14(13)19(7-8-20)16(21)18-15/h1,3-4,9,20H,2,5-8,10H2
InChIKeyIKCOXKNADIPOKF-UHFFFAOYSA-N
XLogP2.16
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-hydroxyethyl)-4-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41245695
4-[(4-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41245700
N-(3-fluorophenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41245762
4-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 41246132
N-(3-fluorophenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41245892
4-[(3-methylphenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 35573257
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41246103
4-[(3-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 18581447
N-(4-ethylphenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41245715
N-(3-fluoro-4-methylphenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18588217
4-[(2-fluorophenyl)methylsulfanyl]-1-propyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 35572511
1-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 18581443

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-[(3-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 41245698) is 4-[(3-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-[(3-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-[(3-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is O=c1nc(SCc2cccc(F)c2)c2c(n1CCO)CCC2.
What is the InChIKey of 4-[(3-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is IKCOXKNADIPOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2S/c17-12-4-1-3-11(9-12)10-22-15-13-5-2-6-14(13)19(7-8-20)16(21)18-15/h1,3-4,9,20H,2,5-8,10H2.
What are the key properties of 4-[(3-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
4-[(3-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 320.39 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 41245698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).