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

C17H18ClFN2O2S — CID 41246103

IUPAC4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2c(F)cccc2Cl)c2c(n1CCCO)CCC2
InChIInChI=1S/C17H18ClFN2O2S/c18-13-5-2-6-14(19)12(13)10-24-16-11-4-1-7-15(11)21(8-3-9-22)17(23)20-16/h2,5-6,22H,1,3-4,7-10H2
InChIKeyAICFGLXTIUIDPX-UHFFFAOYSA-N
MW368.86 g/mol
LogP3.20
Rot. Bonds6

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

4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 41246103) has the molecular formula C17H18ClFN2O2S and a molecular weight of 368.86 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID41246103
Molecular FormulaC17H18ClFN2O2S
Molecular Weight368.86 g/mol
Exact Mass368.08
IUPAC Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2c(F)cccc2Cl)c2c(n1CCCO)CCC2
InChIInChI=1S/C17H18ClFN2O2S/c18-13-5-2-6-14(19)12(13)10-24-16-11-4-1-7-15(11)21(8-3-9-22)17(23)20-16/h2,5-6,22H,1,3-4,7-10H2
InChIKeyAICFGLXTIUIDPX-UHFFFAOYSA-N
XLogP3.20
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 41246103) is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is O=c1nc(SCc2c(F)cccc2Cl)c2c(n1CCCO)CCC2.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is AICFGLXTIUIDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O2S/c18-13-5-2-6-14(19)12(13)10-24-16-11-4-1-7-15(11)21(8-3-9-22)17(23)20-16/h2,5-6,22H,1,3-4,7-10H2.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 368.86 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 41246103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).