8-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one

C22H17F2N3O4S — CID 118021443

IUPAC8-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one
SMILESCCS(=O)(=O)c1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cncnc23)c1
InChIInChI=1S/C22H17F2N3O4S/c1-3-32(29,30)14-5-7-19(31-20-6-4-13(23)8-18(20)24)15(9-14)17-11-27(2)22(28)16-10-25-12-26-21(16)17/h4-12H,3H2,1-2H3
InChIKeyMFRHNZLZRMIYOV-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.86
Rot. Bonds5

About 8-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one

8-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one (PubChem CID 118021443) has the molecular formula C22H17F2N3O4S and a molecular weight of 457.46 g/mol. Its IUPAC name is 8-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name8-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one
PubChem CID118021443
Molecular FormulaC22H17F2N3O4S
Molecular Weight457.46 g/mol
Exact Mass457.09
IUPAC Name8-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one
SMILESCCS(=O)(=O)c1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cncnc23)c1
InChIInChI=1S/C22H17F2N3O4S/c1-3-32(29,30)14-5-7-19(31-20-6-4-13(23)8-18(20)24)15(9-14)17-11-27(2)22(28)16-10-25-12-26-21(16)17/h4-12H,3H2,1-2H3
InChIKeyMFRHNZLZRMIYOV-UHFFFAOYSA-N
XLogP3.86
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 8-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one (CID 118021443) is 8-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 8-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 8-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one is CCS(=O)(=O)c1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cncnc23)c1.
What is the InChIKey of 8-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one?
The InChIKey is MFRHNZLZRMIYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O4S/c1-3-32(29,30)14-5-7-19(31-20-6-4-13(23)8-18(20)24)15(9-14)17-11-27(2)22(28)16-10-25-12-26-21(16)17/h4-12H,3H2,1-2H3.
What are the key properties of 8-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one?
8-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one has a molecular weight of 457.46 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 118021443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).