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Basic information
- Standard SMILES
Cc1cc(Br)cc(C)c1Sc1nc(Nc2ccc(C#N)cc2)nc(C)c1[N+](=O)[O-]- InChIKey
IXGMPCUQCNLHOT-UHFFFAOYSA-N- Molecular formula
- C20H16BrN5O2S
- Average molar mass
- 470.3 g/mol
- Monoisotopic mass
- 469.02081
Names & identifiers
- Preferred name
- 4-(4-(4-Bromo-2,6-dimethylphenylthio)-6-methyl-5-nitropyrimidin-2-ylamino)benzonitrile
- IUPAC
- 4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-methyl-5-nitropyrimidin-2-yl]amino]benzonitrile
Names & synonyms
SCHEMBL4106690IXGMPCUQCNLHOT-UHFFFAOYSA-N4-(4-(4-bromo-2,6-dimethylphenylthio)-6-methyl-5-nitropyrimidin-2-ylamino)benzonitrile
Database identifiers
- PubChem CID
- 57747348
Properties
Computed structural propertiesFilling in
- XLogP
- 5.8
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 606
Related reactions
6 records
Compound notes
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