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

Technical Data

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:	121Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.8