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Basic information
- CAS
78025-83-9- Standard SMILES
Br.COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc(NC(=O)CBr)cc1- InChIKey
LSKHELMGYVZMCN-UHFFFAOYSA-N- Molecular formula
- C21H23Br2N5O4
- Average molar mass
- 569.2 g/mol
- Monoisotopic mass
- 567.01168
Names & identifiers
- Preferred name
- BAPP-trimethoprim
- IUPAC
- 2-bromo-N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]phenyl]acetamide;hydrobromide
- English name
- 2,4-diamino-5-((3,5-dimethoxy-4-(4-bromoacetamidophenoxy)benzyl)pyrimidine)
- Molecular formula
- C21H23Br2N5O4
- Molecular weight
- 569.24642
Names & synonyms
Bapp-trimethoprim78025-83-9DTXSID702286782,4-Diamino-5-((3,5-dimethoxy-4-(4-bromoacetamidophenoxy)benzyl)pyrimidine)RefChem:916705DTXCID201511692-bromo-N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]phenyl]acetamide;hydrobromide2-Bromo-N-(4-{4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy}phenyl)acetamide--hydrogen bromide (1/1)Acetamide, 2-bromo-N-(4-(4-((2,4-diamino-5-pyrimidinyl)methyl)-2,6-dimethoxyphenoxy)phenyl)-, monohydrobromide
Database identifiers
- CAS
78025-83-9- PubChem CID
- 64941
- DTXSID
DTXSID70228678
Properties
Computed structural propertiesFilling in
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 552
Physicochemical properties
- Melting point
- 276 · 276-278 °C (decomp)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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