4-[(2-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one

C14H13FN2OS — CID 7185383

IUPAC4-[(2-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2ccccc2F)c2c([nH]1)CCC2
InChIInChI=1S/C14H13FN2OS/c15-11-6-2-1-4-9(11)8-19-13-10-5-3-7-12(10)16-14(18)17-13/h1-2,4,6H,3,5,7-8H2,(H,16,17,18)
InChIKeyREZDSSHHLABSOW-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.69
Rot. Bonds3

About 4-[(2-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one

4-[(2-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one (PubChem CID 7185383) has the molecular formula C14H13FN2OS and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
PubChem CID7185383
Molecular FormulaC14H13FN2OS
Molecular Weight276.34 g/mol
Exact Mass276.07
IUPAC Name4-[(2-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2ccccc2F)c2c([nH]1)CCC2
InChIInChI=1S/C14H13FN2OS/c15-11-6-2-1-4-9(11)8-19-13-10-5-3-7-12(10)16-14(18)17-13/h1-2,4,6H,3,5,7-8H2,(H,16,17,18)
InChIKeyREZDSSHHLABSOW-UHFFFAOYSA-N
XLogP2.69
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-[(2-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one (CID 7185383) is 4-[(2-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-[(2-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-[(2-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one is O=c1nc(SCc2ccccc2F)c2c([nH]1)CCC2.
What is the InChIKey of 4-[(2-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
The InChIKey is REZDSSHHLABSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2OS/c15-11-6-2-1-4-9(11)8-19-13-10-5-3-7-12(10)16-14(18)17-13/h1-2,4,6H,3,5,7-8H2,(H,16,17,18).
What are the key properties of 4-[(2-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
4-[(2-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one has a molecular weight of 276.34 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 7185383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).