4-(4-Amino-5-bromo-6-chloropyrimidin-2-ylamino)benzonitrile - CAS 1398507-09-9
Catalog: |
BB074154 |
Product Name: |
4-(4-Amino-5-bromo-6-chloropyrimidin-2-ylamino)benzonitrile |
CAS: |
1398507-09-9 |
Synonyms: |
4-((4-Amino-5-bromo-6-chloropyrimidin-2-yl)amino)benzonitrile; Etravirine impurity 3; 4-[(4-amino-5-bromo-6-chloropyrimidin-2-yl)amino]benzonitrile; 4-((4-Amino-5-bromo-6-chloro-2-pyrimidinyl)amino)benzonitrile; Benzonitrile, 4-((4-amino-5-bromo-6-chloro-2-pyrimidinyl)amino)-; 3-Amino bromo Impurity |
IUPAC Name: | 4-[(4-amino-5-bromo-6-chloropyrimidin-2-yl)amino]benzonitrile |
Molecular Weight: | 324.56 |
Molecular Formula: | C11H7BrClN5 |
Canonical SMILES: | C1=CC(=CC=C1C#N)NC2=NC(=C(C(=N2)Cl)Br)N |
InChI: | InChI=1S/C11H7BrClN5/c12-8-9(13)17-11(18-10(8)15)16-7-3-1-6(5-14)2-4-7/h1-4H,(H3,15,16,17,18) |
InChI Key: | RBPOQGXIGSSXOV-UHFFFAOYSA-N |
Complexity: | 325 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 322.95734 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 322.95734 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 87.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.1 |
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