2-[4-[[6-(4-ethenylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile

C24H18N4 — CID 118341865

IUPAC2-[4-[[6-(4-ethenylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile
SMILESC=Cc1ccc(-c2ccc3ncnc(Nc4ccc(CC#N)cc4)c3c2)cc1
InChIInChI=1S/C24H18N4/c1-2-17-3-7-19(8-4-17)20-9-12-23-22(15-20)24(27-16-26-23)28-21-10-5-18(6-11-21)13-14-25/h2-12,15-16H,1,13H2,(H,26,27,28)
InChIKeyIEAFYFVXFGKEPN-UHFFFAOYSA-N
MW362.44 g/mol
LogP5.75
Rot. Bonds5

About 2-[4-[[6-(4-ethenylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile

2-[4-[[6-(4-ethenylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile (PubChem CID 118341865) has the molecular formula C24H18N4 and a molecular weight of 362.44 g/mol. Its IUPAC name is 2-[4-[[6-(4-ethenylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[6-(4-ethenylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile
PubChem CID118341865
Molecular FormulaC24H18N4
Molecular Weight362.44 g/mol
Exact Mass362.15
IUPAC Name2-[4-[[6-(4-ethenylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile
SMILESC=Cc1ccc(-c2ccc3ncnc(Nc4ccc(CC#N)cc4)c3c2)cc1
InChIInChI=1S/C24H18N4/c1-2-17-3-7-19(8-4-17)20-9-12-23-22(15-20)24(27-16-26-23)28-21-10-5-18(6-11-21)13-14-25/h2-12,15-16H,1,13H2,(H,26,27,28)
InChIKeyIEAFYFVXFGKEPN-UHFFFAOYSA-N
XLogP5.75
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.44
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(4-ethenylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[6-(4-ethenylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile (CID 118341865) is 2-[4-[[6-(4-ethenylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[6-(4-ethenylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[6-(4-ethenylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile is C=Cc1ccc(-c2ccc3ncnc(Nc4ccc(CC#N)cc4)c3c2)cc1.
What is the InChIKey of 2-[4-[[6-(4-ethenylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile?
The InChIKey is IEAFYFVXFGKEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4/c1-2-17-3-7-19(8-4-17)20-9-12-23-22(15-20)24(27-16-26-23)28-21-10-5-18(6-11-21)13-14-25/h2-12,15-16H,1,13H2,(H,26,27,28).
What are the key properties of 2-[4-[[6-(4-ethenylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile?
2-[4-[[6-(4-ethenylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile has a molecular weight of 362.44 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(4-ethenylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile is sourced from PubChem (CID 118341865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).