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

C22H19F3N2O2S — CID 135949010

IUPAC4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(Cc2c(F)cccc2F)nc(SCC(=O)c2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C22H19F3N2O2S/c1-12(2)20-18(10-15-16(24)4-3-5-17(15)25)26-22(27-21(20)29)30-11-19(28)13-6-8-14(23)9-7-13/h3-9,12H,10-11H2,1-2H3,(H,26,27,29)
InChIKeyFIWRPHRLXMMZEM-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.88
Rot. Bonds7

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

4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135949010) has the molecular formula C22H19F3N2O2S and a molecular weight of 432.47 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135949010
Molecular FormulaC22H19F3N2O2S
Molecular Weight432.47 g/mol
Exact Mass432.11
IUPAC Name4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(Cc2c(F)cccc2F)nc(SCC(=O)c2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C22H19F3N2O2S/c1-12(2)20-18(10-15-16(24)4-3-5-17(15)25)26-22(27-21(20)29)30-11-19(28)13-6-8-14(23)9-7-13/h3-9,12H,10-11H2,1-2H3,(H,26,27,29)
InChIKeyFIWRPHRLXMMZEM-UHFFFAOYSA-N
XLogP4.88
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 135948998
4-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135949029
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135446020
2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 705087
2-(2-fluorophenyl)sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 43412043
4-benzyl-2-(2,2-dimethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 135461833
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135450709
4-benzyl-2-(2,2-diethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 135483794
2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 3521889
N-(4-hydroxy-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)acetamide
CID 739321
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3H-pteridin-4-one
CID 135585432
1-(4-bromophenyl)-2-[(4-ethyl-5-methyl-1H-imidazol-2-yl)sulfanyl]ethanone
CID 25249673

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (CID 135949010) is 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1c(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-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is FIWRPHRLXMMZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O2S/c1-12(2)20-18(10-15-16(24)4-3-5-17(15)25)26-22(27-21(20)29)30-11-19(28)13-6-8-14(23)9-7-13/h3-9,12H,10-11H2,1-2H3,(H,26,27,29).
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 432.47 g/mol, XLogP of 4.88, 7 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-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135949010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).