1-(2-(4-Bromo-phenyl)-2-oxo-ethyl)-4-(3-methoxy-phenyl)-pyrimidin-1-ium, bromide
Basic information
- CAS
1104750-83-5- Standard SMILES
Br.COc1cccc(-c2cc[n+](CC(=O)c3ccc(Br)cc3)cn2)c1- InChIKey
BXNTZROOKBLZKH-UHFFFAOYSA-N- Molecular formula
- C19H17Br2N2O2+
- Average molar mass
- 465.2 g/mol
- Monoisotopic mass
- 462.96568
Names & identifiers
- Preferred name
- 1-(2-(4-Bromo-phenyl)-2-oxo-ethyl)-4-(3-methoxy-phenyl)-pyrimidin-1-ium, bromide
- IUPAC
- 1-(4-bromophenyl)-2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide
- English name
- 1-(2-(4-Bromo-phenyl)-2-oxo-ethyl)-4-(3-methoxy-phenyl)-pyrimidin-1-ium, bromide
- Molecular formula
- C19H16BrN2O2.Br
- Molecular weight
- 464.15
Names & synonyms
1-(2-(4-BROMO-PHENYL)-2-OXO-ETHYL)-4-(3-METHOXY-PHENYL)-PYRIMIDIN-1-IUM, BROMIDEPyrimidinium, 1-[2-(4-bromophenyl)-2-oxoethyl]-4-(3-methoxyphenyl)-, bromide (1:1)
Database identifiers
- CAS
1104750-83-5- PubChem CID
- 126957860
- EC Number
- 167-683-6
Properties
Computed structural properties
- Topological polar surface area
- 43.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 1
- Complexity
- 412
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Compound notes
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