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

C21H20F2N2O2S — CID 135797293

IUPAC4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(CSc2nc(C(C)c3c(F)cccc3F)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C21H20F2N2O2S/c1-12(18-16(22)5-4-6-17(18)23)19-13(2)20(26)25-21(24-19)28-11-14-7-9-15(27-3)10-8-14/h4-10,12H,11H2,1-3H3,(H,24,25,26)
InChIKeyLRABZNCEORFHCH-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.81
Rot. Bonds6

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

4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 135797293) has the molecular formula C21H20F2N2O2S and a molecular weight of 402.47 g/mol. Its IUPAC name is 4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID135797293
Molecular FormulaC21H20F2N2O2S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(CSc2nc(C(C)c3c(F)cccc3F)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C21H20F2N2O2S/c1-12(18-16(22)5-4-6-17(18)23)19-13(2)20(26)25-21(24-19)28-11-14-7-9-15(27-3)10-8-14/h4-10,12H,11H2,1-3H3,(H,24,25,26)
InChIKeyLRABZNCEORFHCH-UHFFFAOYSA-N
XLogP4.81
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one (CID 135797293) is 4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one is COc1ccc(CSc2nc(C(C)c3c(F)cccc3F)c(C)c(=O)[nH]2)cc1.
What is the InChIKey of 4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is LRABZNCEORFHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O2S/c1-12(18-16(22)5-4-6-17(18)23)19-13(2)20(26)25-21(24-19)28-11-14-7-9-15(27-3)10-8-14/h4-10,12H,11H2,1-3H3,(H,24,25,26).
What are the key properties of 4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 402.47 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135797293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).