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

C16H18F2N2OS — CID 135402741

IUPAC4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(F)cccc2F)nc(SC(C)C)[nH]c1=O
InChIInChI=1S/C16H18F2N2OS/c1-8(2)22-16-19-14(10(4)15(21)20-16)9(3)13-11(17)6-5-7-12(13)18/h5-9H,1-4H3,(H,19,20,21)
InChIKeyZQCPKQJODQWPGV-UHFFFAOYSA-N
MW324.40 g/mol
LogP4.01
Rot. Bonds4

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

4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135402741) has the molecular formula C16H18F2N2OS and a molecular weight of 324.40 g/mol. Its IUPAC name is 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID135402741
Molecular FormulaC16H18F2N2OS
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(F)cccc2F)nc(SC(C)C)[nH]c1=O
InChIInChI=1S/C16H18F2N2OS/c1-8(2)22-16-19-14(10(4)15(21)20-16)9(3)13-11(17)6-5-7-12(13)18/h5-9H,1-4H3,(H,19,20,21)
InChIKeyZQCPKQJODQWPGV-UHFFFAOYSA-N
XLogP4.01
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.01
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-(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
6-[1-(2,6-difluorophenyl)ethyl]-2-(dimethylamino)-5-methyl-1H-pyrimidin-4-one
CID 135406941
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 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (CID 135402741) is 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is Cc1c(C(C)c2c(F)cccc2F)nc(SC(C)C)[nH]c1=O.
What is the InChIKey of 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is ZQCPKQJODQWPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2OS/c1-8(2)22-16-19-14(10(4)15(21)20-16)9(3)13-11(17)6-5-7-12(13)18/h5-9H,1-4H3,(H,19,20,21).
What are the key properties of 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 324.40 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135402741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).