4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile

C26H20N6 — CID 121448097

IUPAC4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1-c1cccc2c(N)nc(Nc3ccc(C#N)cc3)nc12
InChIInChI=1S/C26H20N6/c1-16-13-19(5-4-12-27)14-17(2)23(16)21-6-3-7-22-24(21)31-26(32-25(22)29)30-20-10-8-18(15-28)9-11-20/h3-11,13-14H,1-2H3,(H3,29,30,31,32)/b5-4+
InChIKeyHKETUZQMIFPGNG-SNAWJCMRSA-N
MW416.49 g/mol
LogP5.65
Rot. Bonds4

About 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile

4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile (PubChem CID 121448097) has the molecular formula C26H20N6 and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile
PubChem CID121448097
Molecular FormulaC26H20N6
Molecular Weight416.49 g/mol
Exact Mass416.17
IUPAC Name4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1-c1cccc2c(N)nc(Nc3ccc(C#N)cc3)nc12
InChIInChI=1S/C26H20N6/c1-16-13-19(5-4-12-27)14-17(2)23(16)21-6-3-7-22-24(21)31-26(32-25(22)29)30-20-10-8-18(15-28)9-11-20/h3-11,13-14H,1-2H3,(H3,29,30,31,32)/b5-4+
InChIKeyHKETUZQMIFPGNG-SNAWJCMRSA-N
XLogP5.65
TPSA111.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.49
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile (CID 121448097) is 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1-c1cccc2c(N)nc(Nc3ccc(C#N)cc3)nc12.
What is the InChIKey of 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile?
The InChIKey is HKETUZQMIFPGNG-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H20N6/c1-16-13-19(5-4-12-27)14-17(2)23(16)21-6-3-7-22-24(21)31-26(32-25(22)29)30-20-10-8-18(15-28)9-11-20/h3-11,13-14H,1-2H3,(H3,29,30,31,32)/b5-4+.
What are the key properties of 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile?
4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile has a molecular weight of 416.49 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile is sourced from PubChem (CID 121448097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).