3-amino-5-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one

C20H18F3N5O — CID 134512250

IUPAC3-amino-5-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one
SMILESC/N=C/c1c(-c2cc(N)ccc2Nc2c(F)cc(F)cc2F)cn(C)c(=O)c1N
InChIInChI=1S/C20H18F3N5O/c1-26-8-13-14(9-28(2)20(29)18(13)25)12-7-11(24)3-4-17(12)27-19-15(22)5-10(21)6-16(19)23/h3-9,27H,24-25H2,1-2H3/b26-8+
InChIKeyVEYUMKBVGUGRNZ-MWRNPHMMSA-N
MW401.39 g/mol
LogP3.43
Rot. Bonds4

About 3-amino-5-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one

3-amino-5-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one (PubChem CID 134512250) has the molecular formula C20H18F3N5O and a molecular weight of 401.39 g/mol. Its IUPAC name is 3-amino-5-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one.

Molecular Properties

Compound Name3-amino-5-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one
PubChem CID134512250
Molecular FormulaC20H18F3N5O
Molecular Weight401.39 g/mol
Exact Mass401.15
IUPAC Name3-amino-5-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one
SMILESC/N=C/c1c(-c2cc(N)ccc2Nc2c(F)cc(F)cc2F)cn(C)c(=O)c1N
InChIInChI=1S/C20H18F3N5O/c1-26-8-13-14(9-28(2)20(29)18(13)25)12-7-11(24)3-4-17(12)27-19-15(22)5-10(21)6-16(19)23/h3-9,27H,24-25H2,1-2H3/b26-8+
InChIKeyVEYUMKBVGUGRNZ-MWRNPHMMSA-N
XLogP3.43
TPSA98.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.43
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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Related Compounds

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7-Aminonimetazepam
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N-ethyl-2-(2-oxoquinoxalin-1-yl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]acetamide
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7-(Dimethylamino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
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US11192900, Example S-28
CID 146525110
US11192900, Example S-43
CID 146525122
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Urea, N-(5-(2-fluorophenyl)-2,3-dihydro-1-methyl-2-oxo-1H-1,4-benzodiazepin-7-yl)-N(sup 1)-(phenylmethyl)-
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Urea, N-ethyl-N(sup 1)-(5-(2-fluorophenyl)-2,3-dihydro-1-methyl-2-oxo-1H-1,4-benzodiazepin-7-yl)-N-methyl-
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Urea, N,N-dimethyl-N(sup 1)-(5-(2-fluorophenyl)-2,3-dihydro-1-methyl-2-oxo-1H-1,4-benzodiazepin-7-yl)-
CID 3058275
Urea, N-(1,1-dimethylethyl)-N(sup 1)-(5-(2-fluorophenyl)-2,3-dihydro-1-methyl-2-oxo-1H-1,4-benzodiazepin-7-yl)-
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7-Aminoflunitrazepam-D7
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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one?
The IUPAC name of 3-amino-5-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one (CID 134512250) is 3-amino-5-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one.
What is the SMILES notation for 3-amino-5-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one?
The canonical SMILES for 3-amino-5-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one is C/N=C/c1c(-c2cc(N)ccc2Nc2c(F)cc(F)cc2F)cn(C)c(=O)c1N.
What is the InChIKey of 3-amino-5-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one?
The InChIKey is VEYUMKBVGUGRNZ-MWRNPHMMSA-N. The full InChI is InChI=1S/C20H18F3N5O/c1-26-8-13-14(9-28(2)20(29)18(13)25)12-7-11(24)3-4-17(12)27-19-15(22)5-10(21)6-16(19)23/h3-9,27H,24-25H2,1-2H3/b26-8+.
What are the key properties of 3-amino-5-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one?
3-amino-5-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one has a molecular weight of 401.39 g/mol, XLogP of 3.43, 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-(2,4,6-trifluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one is sourced from PubChem (CID 134512250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).