1,6-dimethyl-3-(pyridin-4-yl)pyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione
Basic information
- CAS
32502-20-8- Standard SMILES
Cn1nc(-c2ccncc2)nc2c(=O)n(C)c(=O)nc1-2- InChIKey
SYAZUOOOZFIYOB-UHFFFAOYSA-N- Molecular formula
- C12H10N6O2
- Average molar mass
- 270.25 g/mol
Names & identifiers
- Preferred name
- 1,6-dimethyl-3-(pyridin-4-yl)pyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione
- IUPAC
- 1,6-dimethyl-3-pyridin-4-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
- English name
- 3-pyridine toxoflavin
- Molecular formula
- C12H10N6O2
- Molecular weight
- 270.25
Names & synonyms
32502-20-83-pyridine toxoflavin1,6-dimethyl-3-(pyridin-4-yl)pyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dioneMFCD004156761,6-Dimethyl-3-(4-pyridinyl)pyrimido[5,4-e]-1,2,4-triazine-5,7(1H,6H)-dioneCHEMBL13168471,6-dimethyl-3-pyridin-4-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione1,6-Dimethyl-3-(4-pyridyl)pyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione3-pyridine toxoflavin?Oprea1_759550orb1685602SCHEMBL3472993
Show more names
3-pyridine toxoflavin, 10 mM in DMSOPyrimido[5,4-e]-1,2,4-triazine-5,7(1H,6H)-dione, 1,6-dimethyl-3-(4-pyridinyl)-1,6-Dimethyl-3-(pyridin-4-yl)-1H,5H,6H,7H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
BDBM50538953AKOS022067797CCT 039840NCGC00168457-01SY270753TS-09356HY-137122CS-0136681
Database identifiers
- CAS
32502-20-8- ChEMBL
CHEMBL1316847- Nikkaji
- J3.246.067D
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 90.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 558
Physicochemical properties
- Boiling point
- 403.7 · 403.7±37.0 °C(Predicted)
- Density
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- pka
- 3.68 · 3.68±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Applications
Uses1,6-Dimethyl-3-(pyridin-4-yl)-1H,5H,6H,7H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione is a related compond of Toxoflavin. Toxoflavin is an antagonist of transcription factor 4 (TCF4)/β-catenin complex, also acts as an inhibitor of KDM4A, with antitumor activity.
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Compound notes
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