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

C22H20F2N2O3S — CID 135949009

IUPAC4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2c(F)cccc2F)nc(SCC(=O)c2ccc(OC)cc2)[nH]c1=O
InChIInChI=1S/C22H20F2N2O3S/c1-3-15-19(11-16-17(23)5-4-6-18(16)24)25-22(26-21(15)28)30-12-20(27)13-7-9-14(29-2)10-8-13/h4-10H,3,11-12H2,1-2H3,(H,25,26,28)
InChIKeyJSGYFVXRMJGVRZ-UHFFFAOYSA-N
MW430.48 g/mol
LogP4.18
Rot. Bonds8

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

4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135949009) has the molecular formula C22H20F2N2O3S and a molecular weight of 430.48 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135949009
Molecular FormulaC22H20F2N2O3S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2c(F)cccc2F)nc(SCC(=O)c2ccc(OC)cc2)[nH]c1=O
InChIInChI=1S/C22H20F2N2O3S/c1-3-15-19(11-16-17(23)5-4-6-18(16)24)25-22(26-21(15)28)30-12-20(27)13-7-9-14(29-2)10-8-13/h4-10H,3,11-12H2,1-2H3,(H,25,26,28)
InChIKeyJSGYFVXRMJGVRZ-UHFFFAOYSA-N
XLogP4.18
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135949009) is 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is CCc1c(Cc2c(F)cccc2F)nc(SCC(=O)c2ccc(OC)cc2)[nH]c1=O.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is JSGYFVXRMJGVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O3S/c1-3-15-19(11-16-17(23)5-4-6-18(16)24)25-22(26-21(15)28)30-12-20(27)13-7-9-14(29-2)10-8-13/h4-10H,3,11-12H2,1-2H3,(H,25,26,28).
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 430.48 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135949009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).