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

C26H19BrN6 — CID 121439571

IUPAC4-[[4-amino-6-bromo-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1-c1cc(Br)cc2c(N)nc(Nc3ccc(C#N)cc3)nc12
InChIInChI=1S/C26H19BrN6/c1-15-10-18(4-3-9-28)11-16(2)23(15)21-12-19(27)13-22-24(21)32-26(33-25(22)30)31-20-7-5-17(14-29)6-8-20/h3-8,10-13H,1-2H3,(H3,30,31,32,33)/b4-3+
InChIKeyXKRRLYGACITAJJ-ONEGZZNKSA-N
MW495.38 g/mol
LogP6.41
Rot. Bonds4

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

4-[[4-amino-6-bromo-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile (PubChem CID 121439571) has the molecular formula C26H19BrN6 and a molecular weight of 495.38 g/mol. Its IUPAC name is 4-[[4-amino-6-bromo-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-bromo-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile
PubChem CID121439571
Molecular FormulaC26H19BrN6
Molecular Weight495.38 g/mol
Exact Mass494.09
IUPAC Name4-[[4-amino-6-bromo-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1-c1cc(Br)cc2c(N)nc(Nc3ccc(C#N)cc3)nc12
InChIInChI=1S/C26H19BrN6/c1-15-10-18(4-3-9-28)11-16(2)23(15)21-12-19(27)13-22-24(21)32-26(33-25(22)30)31-20-7-5-17(14-29)6-8-20/h3-8,10-13H,1-2H3,(H3,30,31,32,33)/b4-3+
InChIKeyXKRRLYGACITAJJ-ONEGZZNKSA-N
XLogP6.41
TPSA111.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.38
LogP ≤ 56.41
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-6-bromo-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-6-bromo-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile (CID 121439571) is 4-[[4-amino-6-bromo-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-6-bromo-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-6-bromo-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1-c1cc(Br)cc2c(N)nc(Nc3ccc(C#N)cc3)nc12.
What is the InChIKey of 4-[[4-amino-6-bromo-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile?
The InChIKey is XKRRLYGACITAJJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H19BrN6/c1-15-10-18(4-3-9-28)11-16(2)23(15)21-12-19(27)13-22-24(21)32-26(33-25(22)30)31-20-7-5-17(14-29)6-8-20/h3-8,10-13H,1-2H3,(H3,30,31,32,33)/b4-3+.
What are the key properties of 4-[[4-amino-6-bromo-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile?
4-[[4-amino-6-bromo-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile has a molecular weight of 495.38 g/mol, XLogP of 6.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-6-bromo-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile is sourced from PubChem (CID 121439571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).