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

C20H19F2N5O — CID 134512244

IUPAC3-amino-5-[5-amino-2-(2,4-difluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one
SMILESC/N=C/c1c(-c2cc(N)ccc2Nc2ccc(F)cc2F)cn(C)c(=O)c1N
InChIInChI=1S/C20H19F2N5O/c1-25-9-14-15(10-27(2)20(28)19(14)24)13-8-12(23)4-6-17(13)26-18-5-3-11(21)7-16(18)22/h3-10,26H,23-24H2,1-2H3/b25-9+
InChIKeyDGFWJPYAFJJENO-YCPBAFNGSA-N
MW383.40 g/mol
LogP3.29
Rot. Bonds4

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

3-amino-5-[5-amino-2-(2,4-difluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one (PubChem CID 134512244) has the molecular formula C20H19F2N5O and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-amino-5-[5-amino-2-(2,4-difluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one.

Molecular Properties

Compound Name3-amino-5-[5-amino-2-(2,4-difluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one
PubChem CID134512244
Molecular FormulaC20H19F2N5O
Molecular Weight383.40 g/mol
Exact Mass383.16
IUPAC Name3-amino-5-[5-amino-2-(2,4-difluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one
SMILESC/N=C/c1c(-c2cc(N)ccc2Nc2ccc(F)cc2F)cn(C)c(=O)c1N
InChIInChI=1S/C20H19F2N5O/c1-25-9-14-15(10-27(2)20(28)19(14)24)13-8-12(23)4-6-17(13)26-18-5-3-11(21)7-16(18)22/h3-10,26H,23-24H2,1-2H3/b25-9+
InChIKeyDGFWJPYAFJJENO-YCPBAFNGSA-N
XLogP3.29
TPSA98.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.29
H-Bond Donors ≤ 53
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 3-amino-5-[5-amino-2-(2,4-difluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one?
The IUPAC name of 3-amino-5-[5-amino-2-(2,4-difluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one (CID 134512244) is 3-amino-5-[5-amino-2-(2,4-difluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one.
What is the SMILES notation for 3-amino-5-[5-amino-2-(2,4-difluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one?
The canonical SMILES for 3-amino-5-[5-amino-2-(2,4-difluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one is C/N=C/c1c(-c2cc(N)ccc2Nc2ccc(F)cc2F)cn(C)c(=O)c1N.
What is the InChIKey of 3-amino-5-[5-amino-2-(2,4-difluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one?
The InChIKey is DGFWJPYAFJJENO-YCPBAFNGSA-N. The full InChI is InChI=1S/C20H19F2N5O/c1-25-9-14-15(10-27(2)20(28)19(14)24)13-8-12(23)4-6-17(13)26-18-5-3-11(21)7-16(18)22/h3-10,26H,23-24H2,1-2H3/b25-9+.
What are the key properties of 3-amino-5-[5-amino-2-(2,4-difluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one?
3-amino-5-[5-amino-2-(2,4-difluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one has a molecular weight of 383.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[5-amino-2-(2,4-difluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one is sourced from PubChem (CID 134512244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).