CID 6815984
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Basic information
- CAS
444793-73-1- Standard SMILES
CCCCN1C(=O)C(=CNc2ccc(Br)cc2)C(=O)N(CCc2ccccc2)C1=O- InChIKey
BCYYQTDMBLODMF-UHFFFAOYSA-N- Molecular formula
- C23H24BrN3O3
- Average molar mass
- 470.4 g/mol
- Monoisotopic mass
- 469.1001
Names & identifiers
- Preferred name
- CID 6815984
- IUPAC
- 5-[(4-bromoanilino)methylidene]-1-butyl-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
- English name
- 5-[(4-bromoanilino)methylene]-1-butyl-3-(2-phenylethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
- Molecular formula
- C23H24BrN3O3
- Molecular weight
- 470.36
Names & synonyms
5-[(4-bromoanilino)methylene]-1-butyl-3-(2-phenylethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
Database identifiers
- CAS
444793-73-1- PubChem CID
- 6815984
Properties
Computed structural propertiesFilling in
- XLogP
- 4.9
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 652
Physicochemical properties
- Boiling point
- 552.229 · 552.229±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.435 · 1.435±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -1.991 · -1.991±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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