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

C21H20F2N4O2 — CID 134512492

IUPAC4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(ethyliminomethyl)-1-methylpyridin-2-one
SMILESCC/N=C/c1c(N)c(-c2cc(N)ccc2Oc2ccc(F)cc2F)cn(C)c1=O
InChIInChI=1S/C21H20F2N4O2/c1-3-26-10-15-20(25)16(11-27(2)21(15)28)14-9-13(24)5-7-18(14)29-19-6-4-12(22)8-17(19)23/h4-11H,3,24-25H2,1-2H3/b26-10+
InChIKeyHLNJCPOUKJNDCR-NSKAYECMSA-N
MW398.41 g/mol
LogP3.73
Rot. Bonds5

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

4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(ethyliminomethyl)-1-methylpyridin-2-one (PubChem CID 134512492) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(ethyliminomethyl)-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(ethyliminomethyl)-1-methylpyridin-2-one
PubChem CID134512492
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(ethyliminomethyl)-1-methylpyridin-2-one
SMILESCC/N=C/c1c(N)c(-c2cc(N)ccc2Oc2ccc(F)cc2F)cn(C)c1=O
InChIInChI=1S/C21H20F2N4O2/c1-3-26-10-15-20(25)16(11-27(2)21(15)28)14-9-13(24)5-7-18(14)29-19-6-4-12(22)8-17(19)23/h4-11H,3,24-25H2,1-2H3/b26-10+
InChIKeyHLNJCPOUKJNDCR-NSKAYECMSA-N
XLogP3.73
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(ethyliminomethyl)-1-methylpyridin-2-one?
The IUPAC name of 4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(ethyliminomethyl)-1-methylpyridin-2-one (CID 134512492) is 4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(ethyliminomethyl)-1-methylpyridin-2-one.
What is the SMILES notation for 4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(ethyliminomethyl)-1-methylpyridin-2-one?
The canonical SMILES for 4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(ethyliminomethyl)-1-methylpyridin-2-one is CC/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-(ethyliminomethyl)-1-methylpyridin-2-one?
The InChIKey is HLNJCPOUKJNDCR-NSKAYECMSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-3-26-10-15-20(25)16(11-27(2)21(15)28)14-9-13(24)5-7-18(14)29-19-6-4-12(22)8-17(19)23/h4-11H,3,24-25H2,1-2H3/b26-10+.
What are the key properties of 4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(ethyliminomethyl)-1-methylpyridin-2-one?
4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(ethyliminomethyl)-1-methylpyridin-2-one has a molecular weight of 398.41 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(ethyliminomethyl)-1-methylpyridin-2-one is sourced from PubChem (CID 134512492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).