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

C22H22F2N2O2S — CID 135797342

IUPAC4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1c(Cc2c(F)cccc2F)nc(SCCc2ccc(OC)cc2)[nH]c1=O
InChIInChI=1S/C22H22F2N2O2S/c1-3-16-20(13-17-18(23)5-4-6-19(17)24)25-22(26-21(16)27)29-12-11-14-7-9-15(28-2)10-8-14/h4-10H,3,11-13H2,1-2H3,(H,25,26,27)
InChIKeyAYYDNYPOVXSKPQ-UHFFFAOYSA-N
MW416.49 g/mol
LogP4.54
Rot. Bonds8

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

4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)ethylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135797342) has the molecular formula C22H22F2N2O2S and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)ethylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)ethylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135797342
Molecular FormulaC22H22F2N2O2S
Molecular Weight416.49 g/mol
Exact Mass416.14
IUPAC Name4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1c(Cc2c(F)cccc2F)nc(SCCc2ccc(OC)cc2)[nH]c1=O
InChIInChI=1S/C22H22F2N2O2S/c1-3-16-20(13-17-18(23)5-4-6-19(17)24)25-22(26-21(16)27)29-12-11-14-7-9-15(28-2)10-8-14/h4-10H,3,11-13H2,1-2H3,(H,25,26,27)
InChIKeyAYYDNYPOVXSKPQ-UHFFFAOYSA-N
XLogP4.54
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)ethylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)ethylsulfanyl]-1H-pyrimidin-6-one (CID 135797342) is 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)ethylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)ethylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)ethylsulfanyl]-1H-pyrimidin-6-one is CCc1c(Cc2c(F)cccc2F)nc(SCCc2ccc(OC)cc2)[nH]c1=O.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)ethylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is AYYDNYPOVXSKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O2S/c1-3-16-20(13-17-18(23)5-4-6-19(17)24)25-22(26-21(16)27)29-12-11-14-7-9-15(28-2)10-8-14/h4-10H,3,11-13H2,1-2H3,(H,25,26,27).
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)ethylsulfanyl]-1H-pyrimidin-6-one?
4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)ethylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 416.49 g/mol, XLogP of 4.54, 8 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]-5-ethyl-2-[2-(4-methoxyphenyl)ethylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135797342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).