4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one

C17H18ClFN2OS — CID 136504303

IUPAC4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one
SMILESCC(c1cc(=O)[nH]c(SC2CCCC2)n1)c1c(F)cccc1Cl
InChIInChI=1S/C17H18ClFN2OS/c1-10(16-12(18)7-4-8-13(16)19)14-9-15(22)21-17(20-14)23-11-5-2-3-6-11/h4,7-11H,2-3,5-6H2,1H3,(H,20,21,22)
InChIKeyOVTHJDDPUVYTSJ-UHFFFAOYSA-N
MW352.86 g/mol
LogP4.75
Rot. Bonds4

About 4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one

4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one (PubChem CID 136504303) has the molecular formula C17H18ClFN2OS and a molecular weight of 352.86 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one
PubChem CID136504303
Molecular FormulaC17H18ClFN2OS
Molecular Weight352.86 g/mol
Exact Mass352.08
IUPAC Name4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one
SMILESCC(c1cc(=O)[nH]c(SC2CCCC2)n1)c1c(F)cccc1Cl
InChIInChI=1S/C17H18ClFN2OS/c1-10(16-12(18)7-4-8-13(16)19)14-9-15(22)21-17(20-14)23-11-5-2-3-6-11/h4,7-11H,2-3,5-6H2,1H3,(H,20,21,22)
InChIKeyOVTHJDDPUVYTSJ-UHFFFAOYSA-N
XLogP4.75
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-Chlorobenzyl)thio]-6-methylpyrimidin-4-ol
CID 135412226
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402750
2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402751
4-[(2,6-dichlorophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402775
2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
CID 135402776
2-(Butan-2-ylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402742
2-(Cyclopentylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402743
2-cyclopentylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one
CID 135402745
4-[(3-chlorophenyl)methyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402764
2-cyclopentylsulfanyl-4-[(1R)-1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
CID 135483891
4-[1-(2,6-difluorophenyl)propyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 136164326
4-[1-(2-chloro-6-fluoro-phenyl)ethyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 136504301

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one (CID 136504303) is 4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one is CC(c1cc(=O)[nH]c(SC2CCCC2)n1)c1c(F)cccc1Cl.
What is the InChIKey of 4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is OVTHJDDPUVYTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2OS/c1-10(16-12(18)7-4-8-13(16)19)14-9-15(22)21-17(20-14)23-11-5-2-3-6-11/h4,7-11H,2-3,5-6H2,1H3,(H,20,21,22).
What are the key properties of 4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one?
4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 352.86 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136504303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).