2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-5-(4-fluorophenoxy)-4-methyl-1H-pyrimidin-6-one

C19H13F3N2O3S — CID 135520966

IUPAC2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-5-(4-fluorophenoxy)-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(SCC(=O)c2ccc(F)c(F)c2)[nH]c(=O)c1Oc1ccc(F)cc1
InChIInChI=1S/C19H13F3N2O3S/c1-10-17(27-13-5-3-12(20)4-6-13)18(26)24-19(23-10)28-9-16(25)11-2-7-14(21)15(22)8-11/h2-8H,9H2,1H3,(H,23,24,26)
InChIKeyWHYCTYAGHHQTRY-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.26
Rot. Bonds6

About 2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-5-(4-fluorophenoxy)-4-methyl-1H-pyrimidin-6-one

2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-5-(4-fluorophenoxy)-4-methyl-1H-pyrimidin-6-one (PubChem CID 135520966) has the molecular formula C19H13F3N2O3S and a molecular weight of 406.39 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-5-(4-fluorophenoxy)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-5-(4-fluorophenoxy)-4-methyl-1H-pyrimidin-6-one
PubChem CID135520966
Molecular FormulaC19H13F3N2O3S
Molecular Weight406.39 g/mol
Exact Mass406.06
IUPAC Name2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-5-(4-fluorophenoxy)-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(SCC(=O)c2ccc(F)c(F)c2)[nH]c(=O)c1Oc1ccc(F)cc1
InChIInChI=1S/C19H13F3N2O3S/c1-10-17(27-13-5-3-12(20)4-6-13)18(26)24-19(23-10)28-9-16(25)11-2-7-14(21)15(22)8-11/h2-8H,9H2,1H3,(H,23,24,26)
InChIKeyWHYCTYAGHHQTRY-UHFFFAOYSA-N
XLogP4.26
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-5-(4-fluorophenoxy)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-5-(4-fluorophenoxy)-4-methyl-1H-pyrimidin-6-one (CID 135520966) is 2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-5-(4-fluorophenoxy)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-5-(4-fluorophenoxy)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-5-(4-fluorophenoxy)-4-methyl-1H-pyrimidin-6-one is Cc1nc(SCC(=O)c2ccc(F)c(F)c2)[nH]c(=O)c1Oc1ccc(F)cc1.
What is the InChIKey of 2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-5-(4-fluorophenoxy)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is WHYCTYAGHHQTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O3S/c1-10-17(27-13-5-3-12(20)4-6-13)18(26)24-19(23-10)28-9-16(25)11-2-7-14(21)15(22)8-11/h2-8H,9H2,1H3,(H,23,24,26).
What are the key properties of 2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-5-(4-fluorophenoxy)-4-methyl-1H-pyrimidin-6-one?
2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-5-(4-fluorophenoxy)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 406.39 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-5-(4-fluorophenoxy)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135520966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).