1,6-Dimethyl-3-phenylpyrimido[5,4-E][1,2,4]triazine-5,7(1H,6H)-dione
Basic information
- CAS
32502-63-9- Standard SMILES
Cn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2- InChIKey
SFOMBJIIZPCRJH-UHFFFAOYSA-N- Molecular formula
- C13H11N5O2
- Average molar mass
- 269.26 g/mol
- Monoisotopic mass
- 269.09127461
Names & identifiers
- Preferred name
- 1,6-Dimethyl-3-phenylpyrimido[5,4-E][1,2,4]triazine-5,7(1H,6H)-dione
- IUPAC
- 1,6-dimethyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
- English name
- 1,6-dimethyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
- Molecular formula
- C13H11N5O2
- Molecular weight
- 269.26
Names & synonyms
32502-63-93-Phenyltoxoflavin1,6-Dimethyl-3-phenylpyrimido[5,4-E][1,2,4]triazine-5,7(1H,6H)-dione3-Phenyl-toxoflavin1,6-dimethyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione1,6-Dimethyl-3-phenylpyrimido[5,4-e]-1,2,4-triazine-5,7(1h,6h)-dionePyrimido[5,4-e]-1,2,4-triazine-5,7(1H,6H)-dione, 1,6-dimethyl-3-phenyl-1,6-dimethyl-3-phenyl-1H,5H,6H,7H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione1,6-dimethyl-3-phenyl-pyrimido[5,4-e][1,2,4]triazine-5,7-dione3-Phenyltoxoflavin?P00002Oprea1_364785
Show more names
3-Phenyltoxoflavine3-Phenyltoxoflavin, 10 mM in DMSO
Oprea1_823603orb1303999SCHEMBL2183740CHEMBL1527391BDBM36527DTXSID50332727SFOMBJIIZPCRJH-UHFFFAOYSA-NHBA50263
Database identifiers
- CAS
32502-63-9- PubChem CID
- 460748
- DTXSID
DTXSID50332727- ChEMBL
CHEMBL1527391- Nikkaji
- J833.414E
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 77.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 557
Physicochemical properties
- Melting point
- 228 °C · 228 °C (decomp)
- Boiling point
- 381.1 · 381.1±25.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 7.14 mg/mL · DMSO: 7.14 mg/mL (26.52 mM)
- pka
- -2.93 · -2.93±0.20(Predicted)
- form
- Solid
- color
- Light yellow to orange
Chemistry & industry
Applications
Uses3-Phenyltoxoflavin, a derivative of Toxoflavin, is an Hsp90 inhibitor, with a Kd of 585 nM for the interaction of Hsp90-TPR2A. 3-Phenyltoxoflavin has anti-cancer activity[1][2].
Upstream & downstream products
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