4-((5-Chloro-2-((4-cyanophenyl)amino)pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile
Basic information
- CAS
269055-05-2- Standard SMILES
Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1Cl- InChIKey
VGYGCEJXALZPEL-UHFFFAOYSA-N- Molecular formula
- C20H14ClN5O
- Average molar mass
- 375.8 g/mol
- Monoisotopic mass
- 375.0886878
Names & identifiers
- Preferred name
- 4-((5-Chloro-2-((4-cyanophenyl)amino)pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile
- IUPAC
- 4-[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
- English name
- 4-((5-Chloro-2-((4-cyanophenyl)amino)pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile
- Molecular formula
- C20H14ClN5O
- Molecular weight
- 375.81
Names & synonyms
269055-05-24-((5-Chloro-2-((4-cyanophenyl)amino)pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile4-[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile4-({5-chloro-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrileCHEMBL72205DTXSID80333146AKOS015900243SB58440Etravirine 6-Desamino 5-Chloro Impurity4-[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile4-{[5-Chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy}-3,5-dimethylbenzonitrile4-{5-Chloro-2-[(4-cyanophenyl)amino]pyrimidin-4-yloxy}-3,5-dimethylbenzenecarbonitrile
Show more names
4-[[5-Chloro-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethyl-benzonitrileBenzonitrile, 4-[[5-chloro-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethyl-
Database identifiers
- CAS
269055-05-2- PubChem CID
- 486390
- DTXSID
DTXSID80333146- ChEMBL
CHEMBL72205- Nikkaji
- J1.588.795H
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 94.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 578
Physicochemical properties
- Boiling point
- 587.1 · 587.1±60.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 1.45 · 1.45±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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