Basic information
- Standard SMILES
Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1[N+](=O)[O-]- InChIKey
KTXLAHKXAQGXAY-UHFFFAOYSA-N- Molecular formula
- C20H14N6O3
- Average molar mass
- 386.4 g/mol
Names & identifiers
- Preferred name
- 4-[[4-(4-Cyano-2,6-dimethylphenoxy)-5-nitro-2-pyrimidinyl]amino]benzonitrile
- IUPAC
- 4-[2-(4-cyanoanilino)-5-nitropyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
Names & synonyms
CHEMBL70514SCHEMBL1183253KTXLAHKXAQGXAY-UHFFFAOYSA-NBDBM504673544-[[4-(4-cyano-2,6-dimethylphenoxy)-5-nitro-2-pyrimidinyl]amino]-benzonitrile4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-nitro-2-pyrimidinyl]amino]benzonitrile4-[2-(4-cyanoanilino)-5-nitro-pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile4-{2-[(4-Cyanophenyl)amino]-5-nitropyrimidin-4-yloxy}-3,5-dimethylbenzenecarbonitrile
Database identifiers
- PubChem CID
- 486394
- ChEMBL
CHEMBL70514- Nikkaji
- J1.588.799K
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 659
Related reactions
7 records
Compound notes
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