4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one

C18H20ClFN2OS — CID 136504308

IUPAC4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(F)cccc2Cl)nc(SC2CCCC2)[nH]c1=O
InChIInChI=1S/C18H20ClFN2OS/c1-10(15-13(19)8-5-9-14(15)20)16-11(2)17(23)22-18(21-16)24-12-6-3-4-7-12/h5,8-10,12H,3-4,6-7H2,1-2H3,(H,21,22,23)
InChIKeyQRVYKVAVPKUTGP-UHFFFAOYSA-N
MW366.89 g/mol
LogP5.06
Rot. Bonds4

About 4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one

4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one (PubChem CID 136504308) has the molecular formula C18H20ClFN2OS and a molecular weight of 366.89 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one
PubChem CID136504308
Molecular FormulaC18H20ClFN2OS
Molecular Weight366.89 g/mol
Exact Mass366.10
IUPAC Name4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(F)cccc2Cl)nc(SC2CCCC2)[nH]c1=O
InChIInChI=1S/C18H20ClFN2OS/c1-10(15-13(19)8-5-9-14(15)20)16-11(2)17(23)22-18(21-16)24-12-6-3-4-7-12/h5,8-10,12H,3-4,6-7H2,1-2H3,(H,21,22,23)
InChIKeyQRVYKVAVPKUTGP-UHFFFAOYSA-N
XLogP5.06
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.89
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135401050
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
6-[1-(2,6-Difluorophenyl)ethyl]-5-methyl-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402741
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
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402753
4-[(3-chlorophenyl)methyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402764
4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135402795
2-(Cyclopentylsulfanyl)-5-methyl-6-[(3-methylphenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402823
2-cyclopentylsulfanyl-4-[(1R)-1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
CID 135483891

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one (CID 136504308) is 4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one is Cc1c(C(C)c2c(F)cccc2Cl)nc(SC2CCCC2)[nH]c1=O.
What is the InChIKey of 4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one?
The InChIKey is QRVYKVAVPKUTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2OS/c1-10(15-13(19)8-5-9-14(15)20)16-11(2)17(23)22-18(21-16)24-12-6-3-4-7-12/h5,8-10,12H,3-4,6-7H2,1-2H3,(H,21,22,23).
What are the key properties of 4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one?
4-[1-(2-chloro-6-fluorophenyl)ethyl]-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one has a molecular weight of 366.89 g/mol, XLogP of 5.06, 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-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136504308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).