Basic information
- Standard SMILES
CSc1ncc(Br)c(NC2CCCN(C(=O)CC#N)C2)n1- InChIKey
NSRKAJFRXKMQKS-UHFFFAOYSA-N- Molecular formula
- C13H16BrN5OS
- Average molar mass
- 370.27 g/mol
Names & identifiers
- Preferred name
- 3-[3-[(5-Bromo-2-methylsulfanylpyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
- IUPAC
- 3-[3-[(5-bromo-2-methylsulfanylpyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
Names & synonyms
SCHEMBL6527728
Database identifiers
- PubChem CID
- 69813508
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 415
Related reactions
2 records
Compound notes
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