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

C13H12F2N2OS — CID 135402788

IUPAC4-[(2,6-difluorophenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(Cc2c(F)cccc2F)c(C)c(=O)[nH]1
InChIInChI=1S/C13H12F2N2OS/c1-7-11(16-13(19-2)17-12(7)18)6-8-9(14)4-3-5-10(8)15/h3-5H,6H2,1-2H3,(H,16,17,18)
InChIKeyXRNOWFHRLDKKSO-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.67
Rot. Bonds3

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

4-[(2,6-difluorophenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135402788) has the molecular formula C13H12F2N2OS and a molecular weight of 282.31 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID135402788
Molecular FormulaC13H12F2N2OS
Molecular Weight282.31 g/mol
Exact Mass282.06
IUPAC Name4-[(2,6-difluorophenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(Cc2c(F)cccc2F)c(C)c(=O)[nH]1
InChIInChI=1S/C13H12F2N2OS/c1-7-11(16-13(19-2)17-12(7)18)6-8-9(14)4-3-5-10(8)15/h3-5H,6H2,1-2H3,(H,16,17,18)
InChIKeyXRNOWFHRLDKKSO-UHFFFAOYSA-N
XLogP2.67
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.67
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-[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
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
6-Benzyl-5-methyl-2-(3-phenylpropylthio)pyrimidin-4(3H)-one
CID 135924224

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one (CID 135402788) is 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(Cc2c(F)cccc2F)c(C)c(=O)[nH]1.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is XRNOWFHRLDKKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2OS/c1-7-11(16-13(19-2)17-12(7)18)6-8-9(14)4-3-5-10(8)15/h3-5H,6H2,1-2H3,(H,16,17,18).
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 282.31 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135402788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).