6-amino-1-(3,4-diamino-5-hydroxyphenyl)-5-(trifluoromethyl)pyridin-2-one

C12H11F3N4O2 — CID 123929395

IUPAC6-amino-1-(3,4-diamino-5-hydroxyphenyl)-5-(trifluoromethyl)pyridin-2-one
SMILESNc1cc(-n2c(N)c(C(F)(F)F)ccc2=O)cc(O)c1N
InChIInChI=1S/C12H11F3N4O2/c13-12(14,15)6-1-2-9(21)19(11(6)18)5-3-7(16)10(17)8(20)4-5/h1-4,20H,16-18H2
InChIKeyDWIKDFZGOIZIHN-UHFFFAOYSA-N
MW300.24 g/mol
LogP1.31
Rot. Bonds1

About 6-amino-1-(3,4-diamino-5-hydroxyphenyl)-5-(trifluoromethyl)pyridin-2-one

6-amino-1-(3,4-diamino-5-hydroxyphenyl)-5-(trifluoromethyl)pyridin-2-one (PubChem CID 123929395) has the molecular formula C12H11F3N4O2 and a molecular weight of 300.24 g/mol. Its IUPAC name is 6-amino-1-(3,4-diamino-5-hydroxyphenyl)-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name6-amino-1-(3,4-diamino-5-hydroxyphenyl)-5-(trifluoromethyl)pyridin-2-one
PubChem CID123929395
Molecular FormulaC12H11F3N4O2
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Name6-amino-1-(3,4-diamino-5-hydroxyphenyl)-5-(trifluoromethyl)pyridin-2-one
SMILESNc1cc(-n2c(N)c(C(F)(F)F)ccc2=O)cc(O)c1N
InChIInChI=1S/C12H11F3N4O2/c13-12(14,15)6-1-2-9(21)19(11(6)18)5-3-7(16)10(17)8(20)4-5/h1-4,20H,16-18H2
InChIKeyDWIKDFZGOIZIHN-UHFFFAOYSA-N
XLogP1.31
TPSA120.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(3,4-diamino-5-hydroxyphenyl)-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 6-amino-1-(3,4-diamino-5-hydroxyphenyl)-5-(trifluoromethyl)pyridin-2-one (CID 123929395) is 6-amino-1-(3,4-diamino-5-hydroxyphenyl)-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 6-amino-1-(3,4-diamino-5-hydroxyphenyl)-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 6-amino-1-(3,4-diamino-5-hydroxyphenyl)-5-(trifluoromethyl)pyridin-2-one is Nc1cc(-n2c(N)c(C(F)(F)F)ccc2=O)cc(O)c1N.
What is the InChIKey of 6-amino-1-(3,4-diamino-5-hydroxyphenyl)-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is DWIKDFZGOIZIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2/c13-12(14,15)6-1-2-9(21)19(11(6)18)5-3-7(16)10(17)8(20)4-5/h1-4,20H,16-18H2.
What are the key properties of 6-amino-1-(3,4-diamino-5-hydroxyphenyl)-5-(trifluoromethyl)pyridin-2-one?
6-amino-1-(3,4-diamino-5-hydroxyphenyl)-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 300.24 g/mol, XLogP of 1.31, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(3,4-diamino-5-hydroxyphenyl)-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 123929395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).