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

C20H18F2N4O2 — CID 134512364

IUPAC4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one
SMILESC/N=C/c1c(N)c(-c2cc(N)ccc2Oc2ccc(F)cc2F)cn(C)c1=O
InChIInChI=1S/C20H18F2N4O2/c1-25-9-14-19(24)15(10-26(2)20(14)27)13-8-12(23)4-6-17(13)28-18-5-3-11(21)7-16(18)22/h3-10H,23-24H2,1-2H3/b25-9+
InChIKeyFKSGPKDSLCFZTO-YCPBAFNGSA-N
MW384.39 g/mol
LogP3.34
Rot. Bonds4

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

4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one (PubChem CID 134512364) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is 4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one.

Molecular Properties

Compound Name4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one
PubChem CID134512364
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one
SMILESC/N=C/c1c(N)c(-c2cc(N)ccc2Oc2ccc(F)cc2F)cn(C)c1=O
InChIInChI=1S/C20H18F2N4O2/c1-25-9-14-19(24)15(10-26(2)20(14)27)13-8-12(23)4-6-17(13)28-18-5-3-11(21)7-16(18)22/h3-10H,23-24H2,1-2H3/b25-9+
InChIKeyFKSGPKDSLCFZTO-YCPBAFNGSA-N
XLogP3.34
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.34
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]-1-methyl-3-(methyliminomethyl)pyridin-2-one?
The IUPAC name of 4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one (CID 134512364) is 4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one.
What is the SMILES notation for 4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one?
The canonical SMILES for 4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one is C/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]-1-methyl-3-(methyliminomethyl)pyridin-2-one?
The InChIKey is FKSGPKDSLCFZTO-YCPBAFNGSA-N. The full InChI is InChI=1S/C20H18F2N4O2/c1-25-9-14-19(24)15(10-26(2)20(14)27)13-8-12(23)4-6-17(13)28-18-5-3-11(21)7-16(18)22/h3-10H,23-24H2,1-2H3/b25-9+.
What are the key properties of 4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one?
4-amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one has a molecular weight of 384.39 g/mol, XLogP of 3.34, 4 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]-1-methyl-3-(methyliminomethyl)pyridin-2-one is sourced from PubChem (CID 134512364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).