4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(2-methoxyethyliminomethyl)-1-methylpyridin-2-one

C22H22F2N4O3 — CID 134512650

IUPAC4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(2-methoxyethyliminomethyl)-1-methylpyridin-2-one
SMILESCOCC/N=C/c1c(N)c(-c2cc(N)ccc2Oc2ccc(F)cc2F)cn(C)c1=O
InChIInChI=1S/C22H22F2N4O3/c1-28-12-17(21(26)16(22(28)29)11-27-7-8-30-2)15-10-14(25)4-6-19(15)31-20-5-3-13(23)9-18(20)24/h3-6,9-12H,7-8,25-26H2,1-2H3/b27-11+
InChIKeyDLSRCKNYRZDHCD-LUOAPIJWSA-N
MW428.44 g/mol
LogP3.35
Rot. Bonds7

About 4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(2-methoxyethyliminomethyl)-1-methylpyridin-2-one

4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(2-methoxyethyliminomethyl)-1-methylpyridin-2-one (PubChem CID 134512650) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is 4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(2-methoxyethyliminomethyl)-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(2-methoxyethyliminomethyl)-1-methylpyridin-2-one
PubChem CID134512650
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(2-methoxyethyliminomethyl)-1-methylpyridin-2-one
SMILESCOCC/N=C/c1c(N)c(-c2cc(N)ccc2Oc2ccc(F)cc2F)cn(C)c1=O
InChIInChI=1S/C22H22F2N4O3/c1-28-12-17(21(26)16(22(28)29)11-27-7-8-30-2)15-10-14(25)4-6-19(15)31-20-5-3-13(23)9-18(20)24/h3-6,9-12H,7-8,25-26H2,1-2H3/b27-11+
InChIKeyDLSRCKNYRZDHCD-LUOAPIJWSA-N
XLogP3.35
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(2-methoxyethyliminomethyl)-1-methylpyridin-2-one?
The IUPAC name of 4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(2-methoxyethyliminomethyl)-1-methylpyridin-2-one (CID 134512650) is 4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(2-methoxyethyliminomethyl)-1-methylpyridin-2-one.
What is the SMILES notation for 4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(2-methoxyethyliminomethyl)-1-methylpyridin-2-one?
The canonical SMILES for 4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(2-methoxyethyliminomethyl)-1-methylpyridin-2-one is COCC/N=C/c1c(N)c(-c2cc(N)ccc2Oc2ccc(F)cc2F)cn(C)c1=O.
What is the InChIKey of 4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(2-methoxyethyliminomethyl)-1-methylpyridin-2-one?
The InChIKey is DLSRCKNYRZDHCD-LUOAPIJWSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-28-12-17(21(26)16(22(28)29)11-27-7-8-30-2)15-10-14(25)4-6-19(15)31-20-5-3-13(23)9-18(20)24/h3-6,9-12H,7-8,25-26H2,1-2H3/b27-11+.
What are the key properties of 4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(2-methoxyethyliminomethyl)-1-methylpyridin-2-one?
4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(2-methoxyethyliminomethyl)-1-methylpyridin-2-one has a molecular weight of 428.44 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(2-methoxyethyliminomethyl)-1-methylpyridin-2-one is sourced from PubChem (CID 134512650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).