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

C22H21FN2OS — CID 35345218

IUPAC4-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2ccc(F)cc2)c2c(n1CCc1ccccc1)CCC2
InChIInChI=1S/C22H21FN2OS/c23-18-11-9-17(10-12-18)15-27-21-19-7-4-8-20(19)25(22(26)24-21)14-13-16-5-2-1-3-6-16/h1-3,5-6,9-12H,4,7-8,13-15H2
InChIKeyQLJVULGLGNFGEX-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.41
Rot. Bonds6

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

4-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 35345218) has the molecular formula C22H21FN2OS and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID35345218
Molecular FormulaC22H21FN2OS
Molecular Weight380.49 g/mol
Exact Mass380.14
IUPAC Name4-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2ccc(F)cc2)c2c(n1CCc1ccccc1)CCC2
InChIInChI=1S/C22H21FN2OS/c23-18-11-9-17(10-12-18)15-27-21-19-7-4-8-20(19)25(22(26)24-21)14-13-16-5-2-1-3-6-16/h1-3,5-6,9-12H,4,7-8,13-15H2
InChIKeyQLJVULGLGNFGEX-UHFFFAOYSA-N
XLogP4.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 35345218) is 4-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is O=c1nc(SCc2ccc(F)cc2)c2c(n1CCc1ccccc1)CCC2.
What is the InChIKey of 4-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is QLJVULGLGNFGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2OS/c23-18-11-9-17(10-12-18)15-27-21-19-7-4-8-20(19)25(22(26)24-21)14-13-16-5-2-1-3-6-16/h1-3,5-6,9-12H,4,7-8,13-15H2.
What are the key properties of 4-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
4-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 380.49 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 35345218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).