4-[5-Amino-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1N
InChIKey: BNBHRFGMJAMOPS-UHFFFAOYSA-N
Molecular formula: C20H16N6O
Average molar mass: 356.4 g/mol

Names & identifiers

Preferred name: 4-[5-Amino-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
IUPAC: 4-[5-amino-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

Names & synonyms

CHEMBL72528SCHEMBL1182689BNBHRFGMJAMOPS-UHFFFAOYSA-NBDBM504673274-[5-amino-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile4-[[5-amino-4-(4-cyano-2,6-dimethyl-phenoxy)-2-pyrimidinyl]amino]benzonitrile4-[[5-amino-4-(4-cyano-2,6-dimethylphenoxy)-2-pyrimidinyl]amino]benzonitrile4-{5-Amino-2-[(4-cyanophenyl)amino]pyrimidin-4-yloxy}-3,5-dimethylbenzenecarbonitrile

Database identifiers

PubChem CID: 486395
ChEMBL: CHEMBL72528
Nikkaji: J1.588.800H

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 121 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 27
Formal charge: 0
Complexity: 574

Related reactions

7 records

New reaction record

HRID 41372As productuspto-grants-2013_09

HRID 1294438As productuspto-grants-2007_07

HRID 1363904As productuspto-grants-2011_02

HRID 1562799As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 1675716As productuspto-grants-2011_08

HRID 1814910As productuspto-grants-2005_04

HRID 1822739As productuspto-grants-2006_05

Compound notes

Loading…