2-bromo-N-[4-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]butyl]acetamide; 2,4,6-trinitrophenol
Basic information
- CAS
20535-93-7- Standard SMILES
Nc1nc(N)c(-c2ccc(Cl)cc2)c(CCCCNC(=O)CBr)n1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1- InChIKey
RWAULROVTBBTRS-UHFFFAOYSA-N- Molecular formula
- C22H22BrClN8O8
- Average molar mass
- 641.8 g/mol
- Monoisotopic mass
- 640.04325
Names & identifiers
- Preferred name
- 2-bromo-N-[4-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]butyl]acetamide; 2,4,6-trinitrophenol
- IUPAC
- 2-bromo-N-[4-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]butyl]acetamide;2,4,6-trinitrophenol
Names & synonyms
20535-93-7NSC2111742-bromo-N-[4-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]butyl]acetamide; 2,4,6-trinitrophenolDTXSID60330173NSC-2111742-Bromo-N-{4-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]butyl}acetamide--2,4,6-trinitrophenol (1/1)
Database identifiers
- CAS
20535-93-7- PubChem CID
- 427337
- DTXSID
DTXSID60330173
Properties
Computed structural properties
- Topological polar surface area
- 265 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 7
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 686
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Compound notes
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