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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Related Compounds

4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 7422603
4-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 41246132
4-[(3-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41245698
N-(2-chlorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41246286
4-[(2-fluorophenyl)methylsulfanyl]-1-propyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 35572511
2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
CID 41245977
1-(2-hydroxyethyl)-4-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41245695
N-(4-fluorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41246182
2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 41246001
N-(3-chloro-2-methylphenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41245807
N-(3-fluoro-4-methylphenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41246237
N-(3-fluorophenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41245762

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).