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

C20H15F3N2O2S — CID 135949035

IUPAC4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2F)nc(SCC(=O)c2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C20H15F3N2O2S/c1-11-17(9-14-15(22)3-2-4-16(14)23)24-20(25-19(11)27)28-10-18(26)12-5-7-13(21)8-6-12/h2-8H,9-10H2,1H3,(H,24,25,27)
InChIKeyAXBHSKYERWQJEG-UHFFFAOYSA-N
MW404.41 g/mol
LogP4.06
Rot. Bonds6

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

4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one (PubChem CID 135949035) has the molecular formula C20H15F3N2O2S and a molecular weight of 404.41 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
PubChem CID135949035
Molecular FormulaC20H15F3N2O2S
Molecular Weight404.41 g/mol
Exact Mass404.08
IUPAC Name4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2F)nc(SCC(=O)c2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C20H15F3N2O2S/c1-11-17(9-14-15(22)3-2-4-16(14)23)24-20(25-19(11)27)28-10-18(26)12-5-7-13(21)8-6-12/h2-8H,9-10H2,1H3,(H,24,25,27)
InChIKeyAXBHSKYERWQJEG-UHFFFAOYSA-N
XLogP4.06
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135401050
2-(Cyclohexylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402780
2-(Butan-2-ylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402742
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
6-Benzyl-5-methyl-2-(3-phenylpropylthio)pyrimidin-4(3H)-one
CID 135924224
4-(cyclohexylmethyl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135955978
6-Benzyl-5-methyl-2-(benzylthio)pyrimidin-4(3H)-one
CID 136086741
6-Benzyl-5-methyl-2-(1-phenylethylthio)pyrimidin-4(3H)-one
CID 136086748
5-benzyl-6-hydroxy-2-[(2-oxo-2-phenylethyl)sulfanyl]pyrimidin-4(3H)-one
CID 1911549
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402753
6-Benzyl-2-(cyclohexylsulfanyl)-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402818
4-[(2-chloro-6-fluoro-phenyl)methyl]-5-isopropyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135949031

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one (CID 135949035) is 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one is Cc1c(Cc2c(F)cccc2F)nc(SCC(=O)c2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
The InChIKey is AXBHSKYERWQJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2S/c1-11-17(9-14-15(22)3-2-4-16(14)23)24-20(25-19(11)27)28-10-18(26)12-5-7-13(21)8-6-12/h2-8H,9-10H2,1H3,(H,24,25,27).
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one has a molecular weight of 404.41 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135949035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).