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

C22H21FN2O2S — CID 20897315

IUPAC1-(4-ethoxyphenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCCOc1ccc(-n2c3c(c(SCc4ccc(F)cc4)nc2=O)CCC3)cc1
InChIInChI=1S/C22H21FN2O2S/c1-2-27-18-12-10-17(11-13-18)25-20-5-3-4-19(20)21(24-22(25)26)28-14-15-6-8-16(23)9-7-15/h6-13H,2-5,14H2,1H3
InChIKeyGUARZDVBFKZSFB-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.55
Rot. Bonds6

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

1-(4-ethoxyphenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 20897315) has the molecular formula C22H21FN2O2S and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID20897315
Molecular FormulaC22H21FN2O2S
Molecular Weight396.49 g/mol
Exact Mass396.13
IUPAC Name1-(4-ethoxyphenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCCOc1ccc(-n2c3c(c(SCc4ccc(F)cc4)nc2=O)CCC3)cc1
InChIInChI=1S/C22H21FN2O2S/c1-2-27-18-12-10-17(11-13-18)25-20-5-3-4-19(20)21(24-22(25)26)28-14-15-6-8-16(23)9-7-15/h6-13H,2-5,14H2,1H3
InChIKeyGUARZDVBFKZSFB-UHFFFAOYSA-N
XLogP4.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-(4-ethoxyphenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 20897315) is 1-(4-ethoxyphenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-(4-ethoxyphenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-(4-ethoxyphenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is CCOc1ccc(-n2c3c(c(SCc4ccc(F)cc4)nc2=O)CCC3)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is GUARZDVBFKZSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2S/c1-2-27-18-12-10-17(11-13-18)25-20-5-3-4-19(20)21(24-22(25)26)28-14-15-6-8-16(23)9-7-15/h6-13H,2-5,14H2,1H3.
What are the key properties of 1-(4-ethoxyphenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
1-(4-ethoxyphenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 396.49 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 20897315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).