Basic information
- CAS
1104750-35-7- Standard SMILES
Br.COc1ccccc1-c1cc[n+](CC(=O)c2ccc(C#N)cc2)cn1- InChIKey
YPJKAMACRGVKEG-UHFFFAOYSA-N- Molecular formula
- C20H17BrN3O2+
- Average molar mass
- 411.3 g/mol
- Monoisotopic mass
- 410.05041
Names & identifiers
- Preferred name
- 1-(2-(4-Cyano-phenyl)-2-oxo-ethyl)-4-(2-methoxy-phenyl)-pyrimidin-1-ium, bromide
- IUPAC
- 4-[2-[4-(2-methoxyphenyl)pyrimidin-1-ium-1-yl]acetyl]benzonitrile;hydrobromide
- English name
- 1-(2-(4-Cyano-phenyl)-2-oxo-ethyl)-4-(2-methoxy-phenyl)-pyrimidin-1-ium, bromide
- Molecular formula
- C20H16N3O2.Br
- Molecular weight
- 410.26
Names & synonyms
1-(2-(4-CYANO-PHENYL)-2-OXO-ETHYL)-4-(2-METHOXY-PHENYL)-PYRIMIDIN-1-IUM, BROMIDEPyrimidinium, 1-[2-(4-cyanophenyl)-2-oxoethyl]-4-(2-methoxyphenyl)-, bromide (1:1)
Database identifiers
- CAS
1104750-35-7- PubChem CID
- 126957858
- EC Number
- 167-737-9
Properties
Computed structural properties
- Topological polar surface area
- 66.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 1
- Complexity
- 492
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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