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

C21H19FN2O2S — CID 20897294

IUPAC4-[(2-fluorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCOc1ccc(-n2c3c(c(SCc4ccccc4F)nc2=O)CCC3)cc1
InChIInChI=1S/C21H19FN2O2S/c1-26-16-11-9-15(10-12-16)24-19-8-4-6-17(19)20(23-21(24)25)27-13-14-5-2-3-7-18(14)22/h2-3,5,7,9-12H,4,6,8,13H2,1H3
InChIKeyAUOJSERBTNIHII-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.16
Rot. Bonds5

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

4-[(2-fluorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 20897294) has the molecular formula C21H19FN2O2S and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID20897294
Molecular FormulaC21H19FN2O2S
Molecular Weight382.46 g/mol
Exact Mass382.12
IUPAC Name4-[(2-fluorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCOc1ccc(-n2c3c(c(SCc4ccccc4F)nc2=O)CCC3)cc1
InChIInChI=1S/C21H19FN2O2S/c1-26-16-11-9-15(10-12-16)24-19-8-4-6-17(19)20(23-21(24)25)27-13-14-5-2-3-7-18(14)22/h2-3,5,7,9-12H,4,6,8,13H2,1H3
InChIKeyAUOJSERBTNIHII-UHFFFAOYSA-N
XLogP4.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-[(2-fluorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 20897294) is 4-[(2-fluorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-[(2-fluorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-[(2-fluorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is COc1ccc(-n2c3c(c(SCc4ccccc4F)nc2=O)CCC3)cc1.
What is the InChIKey of 4-[(2-fluorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is AUOJSERBTNIHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O2S/c1-26-16-11-9-15(10-12-16)24-19-8-4-6-17(19)20(23-21(24)25)27-13-14-5-2-3-7-18(14)22/h2-3,5,7,9-12H,4,6,8,13H2,1H3.
What are the key properties of 4-[(2-fluorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
4-[(2-fluorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 382.46 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 20897294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).