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

C18H20F2N2OS — CID 135402743

IUPAC2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(F)cccc2F)nc(SC2CCCC2)[nH]c1=O
InChIInChI=1S/C18H20F2N2OS/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)
InChIKeyUBGUQYHIHIWAKK-UHFFFAOYSA-N
MW350.43 g/mol
LogP4.54
Rot. Bonds4

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

2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 135402743) has the molecular formula C18H20F2N2OS and a molecular weight of 350.43 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID135402743
Molecular FormulaC18H20F2N2OS
Molecular Weight350.43 g/mol
Exact Mass350.13
IUPAC Name2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(F)cccc2F)nc(SC2CCCC2)[nH]c1=O
InChIInChI=1S/C18H20F2N2OS/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)
InChIKeyUBGUQYHIHIWAKK-UHFFFAOYSA-N
XLogP4.54
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 54.54
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
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
2-(Cyclohexylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402780
6-Benzyl-2-(cyclohexylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402808
2-[(4-Methylbenzyl)sulfanyl]-3,5,6,7-Tetrahydro-4h-Cyclopenta[d]pyrimidin-4-One
CID 135412231
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
5-isopropyl-2-((methylthiomethyl)thio)-6-(benzyl)pyrimidin-4(1H)-one
CID 135484529
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
2-(Allylthio)-6-benzyl-5-methylpyrimidin-4(3H)-one
CID 135924221
6-Benzyl-5-methyl-2-(3-methylbenzylthio)pyrimidin-4(3H)-one
CID 135924223

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one (CID 135402743) is 2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one is Cc1c(C(C)c2c(F)cccc2F)nc(SC2CCCC2)[nH]c1=O.
What is the InChIKey of 2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is UBGUQYHIHIWAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2OS/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 2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one?
2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 350.43 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135402743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).