8-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one

C22H19F2N3O4S — CID 123982512

IUPAC8-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one
SMILESCCS(O)(O)c1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cncnc23)c1
InChIInChI=1S/C22H19F2N3O4S/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/h4-12,29-30H,3H2,1-2H3
InChIKeyVNACQPRVRYNTGV-UHFFFAOYSA-N
MW459.47 g/mol
LogP5.20
Rot. Bonds5

About 8-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one

8-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one (PubChem CID 123982512) has the molecular formula C22H19F2N3O4S and a molecular weight of 459.47 g/mol. Its IUPAC name is 8-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name8-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one
PubChem CID123982512
Molecular FormulaC22H19F2N3O4S
Molecular Weight459.47 g/mol
Exact Mass459.11
IUPAC Name8-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one
SMILESCCS(O)(O)c1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cncnc23)c1
InChIInChI=1S/C22H19F2N3O4S/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/h4-12,29-30H,3H2,1-2H3
InChIKeyVNACQPRVRYNTGV-UHFFFAOYSA-N
XLogP5.20
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-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

Related Compounds

5-[2-(2,4-difluorophenoxy)-5-(ethyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-7-methylimidazo[1,5-a]pyrazin-8-one
CID 163814234
N-[4-(2,4-difluorophenoxy)-3-(5-methyl-4-oxo-2-propan-2-yloxypyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide
CID 134512215
N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
4-[2-(2,4-difluorophenoxy)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226794
N-[4-(2,4-difluorophenoxy)-3-(5-methyl-4-oxo-[1,3]oxazolo[5,4-c]pyridin-7-yl)phenyl]ethanesulfonamide
CID 118028184
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-5-methyl-[1,3]oxazolo[4,5-c]pyridin-4-one
CID 153179462
8-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methyl-2-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-5-one
CID 123653842
7-[7-(2,4-difluorophenoxy)-3-ethylsulfonylimidazo[1,2-a]pyridin-6-yl]-2,5-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridin-4-one
CID 167433385
4-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one
CID 123249618
N-[5-(2,4-difluorophenoxy)-4-(6-methyl-7-oxofuro[2,3-c]pyridin-4-yl)pyrimidin-2-yl]ethanesulfonamide
CID 118021366
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid
CID 155457492
4-(5-ethylsulfonyl-2-methoxyphenyl)-7-fluoro-2-methylisoquinolin-1-one
CID 118027894

Frequently Asked Questions

What is the IUPAC name of 8-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 8-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one (CID 123982512) is 8-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 8-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 8-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-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-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one?
The InChIKey is VNACQPRVRYNTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O4S/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/h4-12,29-30H,3H2,1-2H3.
What are the key properties of 8-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one?
8-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one has a molecular weight of 459.47 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 123982512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).