4-amino-5-[2-(2,4-difluoroanilino)-5-(ethylsulfanylmethyl)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one

C23H24F2N4OS — CID 134512577

IUPAC4-amino-5-[2-(2,4-difluoroanilino)-5-(ethylsulfanylmethyl)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one
SMILESCCSCc1ccc(Nc2ccc(F)cc2F)c(-c2cn(C)c(=O)c(/C=N/C)c2N)c1
InChIInChI=1S/C23H24F2N4OS/c1-4-31-13-14-5-7-20(28-21-8-6-15(24)10-19(21)25)16(9-14)18-12-29(3)23(30)17(11-27-2)22(18)26/h5-12,28H,4,13,26H2,1-3H3/b27-11+
InChIKeyFULIHTNTARBBIA-LUOAPIJWSA-N
MW442.54 g/mol
LogP4.96
Rot. Bonds7

About 4-amino-5-[2-(2,4-difluoroanilino)-5-(ethylsulfanylmethyl)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one

4-amino-5-[2-(2,4-difluoroanilino)-5-(ethylsulfanylmethyl)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one (PubChem CID 134512577) has the molecular formula C23H24F2N4OS and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-amino-5-[2-(2,4-difluoroanilino)-5-(ethylsulfanylmethyl)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one.

Molecular Properties

Compound Name4-amino-5-[2-(2,4-difluoroanilino)-5-(ethylsulfanylmethyl)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one
PubChem CID134512577
Molecular FormulaC23H24F2N4OS
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name4-amino-5-[2-(2,4-difluoroanilino)-5-(ethylsulfanylmethyl)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one
SMILESCCSCc1ccc(Nc2ccc(F)cc2F)c(-c2cn(C)c(=O)c(/C=N/C)c2N)c1
InChIInChI=1S/C23H24F2N4OS/c1-4-31-13-14-5-7-20(28-21-8-6-15(24)10-19(21)25)16(9-14)18-12-29(3)23(30)17(11-27-2)22(18)26/h5-12,28H,4,13,26H2,1-3H3/b27-11+
InChIKeyFULIHTNTARBBIA-LUOAPIJWSA-N
XLogP4.96
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-(2,4-difluoroanilino)-5-(ethylsulfanylmethyl)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one?
The IUPAC name of 4-amino-5-[2-(2,4-difluoroanilino)-5-(ethylsulfanylmethyl)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one (CID 134512577) is 4-amino-5-[2-(2,4-difluoroanilino)-5-(ethylsulfanylmethyl)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one.
What is the SMILES notation for 4-amino-5-[2-(2,4-difluoroanilino)-5-(ethylsulfanylmethyl)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one?
The canonical SMILES for 4-amino-5-[2-(2,4-difluoroanilino)-5-(ethylsulfanylmethyl)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one is CCSCc1ccc(Nc2ccc(F)cc2F)c(-c2cn(C)c(=O)c(/C=N/C)c2N)c1.
What is the InChIKey of 4-amino-5-[2-(2,4-difluoroanilino)-5-(ethylsulfanylmethyl)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one?
The InChIKey is FULIHTNTARBBIA-LUOAPIJWSA-N. The full InChI is InChI=1S/C23H24F2N4OS/c1-4-31-13-14-5-7-20(28-21-8-6-15(24)10-19(21)25)16(9-14)18-12-29(3)23(30)17(11-27-2)22(18)26/h5-12,28H,4,13,26H2,1-3H3/b27-11+.
What are the key properties of 4-amino-5-[2-(2,4-difluoroanilino)-5-(ethylsulfanylmethyl)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one?
4-amino-5-[2-(2,4-difluoroanilino)-5-(ethylsulfanylmethyl)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one has a molecular weight of 442.54 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-(2,4-difluoroanilino)-5-(ethylsulfanylmethyl)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one is sourced from PubChem (CID 134512577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).