4-[5-(2,4-difluorophenoxy)-2-(1,1-dioxothiolan-2-yl)pyrimidin-4-yl]-2-methylisoquinolin-1-one

C24H19F2N3O4S — CID 118327062

IUPAC4-[5-(2,4-difluorophenoxy)-2-(1,1-dioxothiolan-2-yl)pyrimidin-4-yl]-2-methylisoquinolin-1-one
SMILESCn1cc(-c2nc(C3CCCS3(=O)=O)ncc2Oc2ccc(F)cc2F)c2ccccc2c1=O
InChIInChI=1S/C24H19F2N3O4S/c1-29-13-17(15-5-2-3-6-16(15)24(29)30)22-20(33-19-9-8-14(25)11-18(19)26)12-27-23(28-22)21-7-4-10-34(21,31)32/h2-3,5-6,8-9,11-13,21H,4,7,10H2,1H3
InChIKeyLVBXVMVEFZWRCE-UHFFFAOYSA-N
MW483.50 g/mol
LogP4.32
Rot. Bonds4

About 4-[5-(2,4-difluorophenoxy)-2-(1,1-dioxothiolan-2-yl)pyrimidin-4-yl]-2-methylisoquinolin-1-one

4-[5-(2,4-difluorophenoxy)-2-(1,1-dioxothiolan-2-yl)pyrimidin-4-yl]-2-methylisoquinolin-1-one (PubChem CID 118327062) has the molecular formula C24H19F2N3O4S and a molecular weight of 483.50 g/mol. Its IUPAC name is 4-[5-(2,4-difluorophenoxy)-2-(1,1-dioxothiolan-2-yl)pyrimidin-4-yl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[5-(2,4-difluorophenoxy)-2-(1,1-dioxothiolan-2-yl)pyrimidin-4-yl]-2-methylisoquinolin-1-one
PubChem CID118327062
Molecular FormulaC24H19F2N3O4S
Molecular Weight483.50 g/mol
Exact Mass483.11
IUPAC Name4-[5-(2,4-difluorophenoxy)-2-(1,1-dioxothiolan-2-yl)pyrimidin-4-yl]-2-methylisoquinolin-1-one
SMILESCn1cc(-c2nc(C3CCCS3(=O)=O)ncc2Oc2ccc(F)cc2F)c2ccccc2c1=O
InChIInChI=1S/C24H19F2N3O4S/c1-29-13-17(15-5-2-3-6-16(15)24(29)30)22-20(33-19-9-8-14(25)11-18(19)26)12-27-23(28-22)21-7-4-10-34(21,31)32/h2-3,5-6,8-9,11-13,21H,4,7,10H2,1H3
InChIKeyLVBXVMVEFZWRCE-UHFFFAOYSA-N
XLogP4.32
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[5-(2,4-difluorophenoxy)-2-(1,1-dioxothiolan-2-yl)pyrimidin-4-yl]-2-methylisoquinolin-1-one with MolForge

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Related Compounds

N-[5-(2,4-difluorophenoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide
CID 118027839
N-[5-(2,4-difluorophenoxy)-4-(6-methyl-7-oxofuro[2,3-c]pyridin-4-yl)pyrimidin-2-yl]ethanesulfonamide
CID 118021366
8-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one
CID 123982512
4-[3-(cyclopropylmethoxy)-6-methylsulfonyl-2-pyridinyl]-6-fluoro-2-methylisoquinolin-1-one
CID 118022951
4-[3-(cyclopropylmethoxy)-6-[methyl(oxo)silyl]-2-pyridinyl]-2-methylisoquinolin-1-one
CID 123214643
N-[5-(cyclopropylmethoxy)-4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)pyrimidin-2-yl]ethanesulfonamide
CID 118022460
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)-3-pyridinyl]-5-methylthieno[3,2-c]pyridin-4-one
CID 155458390
5-[5-(2,4-difluorophenoxy)-2-(ethylsulfonylmethyl)pyrimidin-4-yl]-3-methoxy-1-methylpyridin-2-one
CID 147093073
4-[5-amino-2-(2,4-difluorophenoxy)phenyl]-1,6-dimethylpyrazolo[5,4-c]pyridin-7-one
CID 134512110
N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxophthalazin-1-yl)phenyl]prop-2-ynamide
CID 146575867
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
7-[2-(2,4-difluorophenoxy)-5-(methylamino)phenyl]-5-methyl-1H-pyrrolo[3,2-c]pyridin-4-one
CID 134512417

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,4-difluorophenoxy)-2-(1,1-dioxothiolan-2-yl)pyrimidin-4-yl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[5-(2,4-difluorophenoxy)-2-(1,1-dioxothiolan-2-yl)pyrimidin-4-yl]-2-methylisoquinolin-1-one (CID 118327062) is 4-[5-(2,4-difluorophenoxy)-2-(1,1-dioxothiolan-2-yl)pyrimidin-4-yl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[5-(2,4-difluorophenoxy)-2-(1,1-dioxothiolan-2-yl)pyrimidin-4-yl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[5-(2,4-difluorophenoxy)-2-(1,1-dioxothiolan-2-yl)pyrimidin-4-yl]-2-methylisoquinolin-1-one is Cn1cc(-c2nc(C3CCCS3(=O)=O)ncc2Oc2ccc(F)cc2F)c2ccccc2c1=O.
What is the InChIKey of 4-[5-(2,4-difluorophenoxy)-2-(1,1-dioxothiolan-2-yl)pyrimidin-4-yl]-2-methylisoquinolin-1-one?
The InChIKey is LVBXVMVEFZWRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O4S/c1-29-13-17(15-5-2-3-6-16(15)24(29)30)22-20(33-19-9-8-14(25)11-18(19)26)12-27-23(28-22)21-7-4-10-34(21,31)32/h2-3,5-6,8-9,11-13,21H,4,7,10H2,1H3.
What are the key properties of 4-[5-(2,4-difluorophenoxy)-2-(1,1-dioxothiolan-2-yl)pyrimidin-4-yl]-2-methylisoquinolin-1-one?
4-[5-(2,4-difluorophenoxy)-2-(1,1-dioxothiolan-2-yl)pyrimidin-4-yl]-2-methylisoquinolin-1-one has a molecular weight of 483.50 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,4-difluorophenoxy)-2-(1,1-dioxothiolan-2-yl)pyrimidin-4-yl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 118327062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).