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

C28H24N6 — CID 121439581

IUPAC4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-diethylphenyl]quinazolin-2-yl]amino]benzonitrile
SMILESCCc1cc(/C=C/C#N)cc(CC)c1-c1cccc2c(N)nc(Nc3ccc(C#N)cc3)nc12
InChIInChI=1S/C28H24N6/c1-3-20-15-19(7-6-14-29)16-21(4-2)25(20)23-8-5-9-24-26(23)33-28(34-27(24)31)32-22-12-10-18(17-30)11-13-22/h5-13,15-16H,3-4H2,1-2H3,(H3,31,32,33,34)/b7-6+
InChIKeyMCGBUFBEQGATAC-VOTSOKGWSA-N
MW444.54 g/mol
LogP6.16
Rot. Bonds6

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

4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-diethylphenyl]quinazolin-2-yl]amino]benzonitrile (PubChem CID 121439581) has the molecular formula C28H24N6 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-diethylphenyl]quinazolin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-diethylphenyl]quinazolin-2-yl]amino]benzonitrile
PubChem CID121439581
Molecular FormulaC28H24N6
Molecular Weight444.54 g/mol
Exact Mass444.21
IUPAC Name4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-diethylphenyl]quinazolin-2-yl]amino]benzonitrile
SMILESCCc1cc(/C=C/C#N)cc(CC)c1-c1cccc2c(N)nc(Nc3ccc(C#N)cc3)nc12
InChIInChI=1S/C28H24N6/c1-3-20-15-19(7-6-14-29)16-21(4-2)25(20)23-8-5-9-24-26(23)33-28(34-27(24)31)32-22-12-10-18(17-30)11-13-22/h5-13,15-16H,3-4H2,1-2H3,(H3,31,32,33,34)/b7-6+
InChIKeyMCGBUFBEQGATAC-VOTSOKGWSA-N
XLogP6.16
TPSA111.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 56.16
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-diethylphenyl]quinazolin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-diethylphenyl]quinazolin-2-yl]amino]benzonitrile (CID 121439581) is 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-diethylphenyl]quinazolin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-diethylphenyl]quinazolin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-diethylphenyl]quinazolin-2-yl]amino]benzonitrile is CCc1cc(/C=C/C#N)cc(CC)c1-c1cccc2c(N)nc(Nc3ccc(C#N)cc3)nc12.
What is the InChIKey of 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-diethylphenyl]quinazolin-2-yl]amino]benzonitrile?
The InChIKey is MCGBUFBEQGATAC-VOTSOKGWSA-N. The full InChI is InChI=1S/C28H24N6/c1-3-20-15-19(7-6-14-29)16-21(4-2)25(20)23-8-5-9-24-26(23)33-28(34-27(24)31)32-22-12-10-18(17-30)11-13-22/h5-13,15-16H,3-4H2,1-2H3,(H3,31,32,33,34)/b7-6+.
What are the key properties of 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-diethylphenyl]quinazolin-2-yl]amino]benzonitrile?
4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-diethylphenyl]quinazolin-2-yl]amino]benzonitrile has a molecular weight of 444.54 g/mol, XLogP of 6.16, 6 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-diethylphenyl]quinazolin-2-yl]amino]benzonitrile is sourced from PubChem (CID 121439581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).