4-[[6-Amino-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethylbenzonitrile - CAS 939431-68-2
Catalog: |
BB074153 |
Product Name: |
4-[[6-Amino-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethylbenzonitrile |
CAS: |
939431-68-2 |
Synonyms: |
4-({6-amino-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile; 4-[6-amino-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile; 4-((6-Amino-2-((4-cyanophenyl)amino)pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile; 4-(6-AMINO-2-(4-CYANOPHENYLAMINO)PYRIMIDIN-4-YLOXY)-3,5-DIMETHYLBENZONITRILE; 4-((6-Amino-2-((4-cyanophenyl)amino)-4-pyrimidinyl)oxy)-3,5-dimethylbenzonitrile; 4-[[6-amino-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethylbenzonitrile |
IUPAC Name: | 4-[6-amino-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile |
Molecular Weight: | 356.38 |
Molecular Formula: | C20H16N6O |
Canonical SMILES: | CC1=CC(=CC(=C1OC2=NC(=NC(=C2)N)NC3=CC=C(C=C3)C#N)C)C#N |
InChI: | InChI=1S/C20H16N6O/c1-12-7-15(11-22)8-13(2)19(12)27-18-9-17(23)25-20(26-18)24-16-5-3-14(10-21)4-6-16/h3-9H,1-2H3,(H3,23,24,25,26) |
InChI Key: | QELKPCHCXREHAE-UHFFFAOYSA-N |
Melting Point: | 284.5-287 °C |
Complexity: | 574 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 356.13855916 |
Formal Charge: | 0 |
Heavy Atom Count: | 27 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 356.13855916 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 121Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.8 |
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