9YT8Ufy9QE
Basic information
- CAS
17005-35-5- Standard SMILES
Nc1nc(N)c(CCCCc2ccccc2)c(C=Cc2ccc([N+](=O)[O-])cc2)n1- InChIKey
FHQIBAKBLAPNEL-UHFFFAOYSA-N- Molecular formula
- C22H23N5O2
- Average molar mass
- 389.4 g/mol
- Monoisotopic mass
- 389.18517499
Names & identifiers
- Preferred name
- 9YT8Ufy9QE
- IUPAC
- 6-[2-(4-nitrophenyl)ethenyl]-5-(4-phenylbutyl)pyrimidine-2,4-diamine
Names & synonyms
NSC-2121439YT8UFY9QENCI60_001785Pyrimidine, 2,4-diamino-6-(p-nitrostyryl)-5-(4-phenylbutyl)-2,4-Pyrimidinediamine, 6-[2-(4-nitrophenyl)ethenyl]-5-(4-phenylbutyl)-6-[2-(4-Nitrophenyl)ethenyl]-5-(4-phenylbutyl)-2,4-pyrimidinediamine
Database identifiers
- CAS
17005-35-5- PubChem CID
- 309730
- UNII
- 9YT8UFY9QE
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 524
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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