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

C14H14F2N2OS — CID 135402749

IUPAC4-[(2,6-difluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCC(C)Sc1nc(Cc2c(F)cccc2F)cc(=O)[nH]1
InChIInChI=1S/C14H14F2N2OS/c1-8(2)20-14-17-9(7-13(19)18-14)6-10-11(15)4-3-5-12(10)16/h3-5,7-8H,6H2,1-2H3,(H,17,18,19)
InChIKeyJSZPCWCYYSOCKA-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.14
Rot. Bonds4

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

4-[(2,6-difluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135402749) has the molecular formula C14H14F2N2OS and a molecular weight of 296.34 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID135402749
Molecular FormulaC14H14F2N2OS
Molecular Weight296.34 g/mol
Exact Mass296.08
IUPAC Name4-[(2,6-difluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCC(C)Sc1nc(Cc2c(F)cccc2F)cc(=O)[nH]1
InChIInChI=1S/C14H14F2N2OS/c1-8(2)20-14-17-9(7-13(19)18-14)6-10-11(15)4-3-5-12(10)16/h3-5,7-8H,6H2,1-2H3,(H,17,18,19)
InChIKeyJSZPCWCYYSOCKA-UHFFFAOYSA-N
XLogP3.14
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.14
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
4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
CID 127045635
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
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-phenylpropylthio)pyrimidin-4(3H)-one
CID 135924224

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (CID 135402749) is 4-[(2,6-difluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is CC(C)Sc1nc(Cc2c(F)cccc2F)cc(=O)[nH]1.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is JSZPCWCYYSOCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2OS/c1-8(2)20-14-17-9(7-13(19)18-14)6-10-11(15)4-3-5-12(10)16/h3-5,7-8H,6H2,1-2H3,(H,17,18,19).
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
4-[(2,6-difluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 296.34 g/mol, XLogP of 3.14, 4 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]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135402749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).