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

C24H18N4O — CID 118341923

IUPAC2-[4-[[6-(4-acetylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile
SMILESCC(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(CC#N)cc4)c3c2)cc1
InChIInChI=1S/C24H18N4O/c1-16(29)18-4-6-19(7-5-18)20-8-11-23-22(14-20)24(27-15-26-23)28-21-9-2-17(3-10-21)12-13-25/h2-11,14-15H,12H2,1H3,(H,26,27,28)
InChIKeyGCVNRYJZRFQARJ-UHFFFAOYSA-N
MW378.44 g/mol
LogP5.31
Rot. Bonds5

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

2-[4-[[6-(4-acetylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile (PubChem CID 118341923) has the molecular formula C24H18N4O and a molecular weight of 378.44 g/mol. Its IUPAC name is 2-[4-[[6-(4-acetylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[6-(4-acetylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile
PubChem CID118341923
Molecular FormulaC24H18N4O
Molecular Weight378.44 g/mol
Exact Mass378.15
IUPAC Name2-[4-[[6-(4-acetylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile
SMILESCC(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(CC#N)cc4)c3c2)cc1
InChIInChI=1S/C24H18N4O/c1-16(29)18-4-6-19(7-5-18)20-8-11-23-22(14-20)24(27-15-26-23)28-21-9-2-17(3-10-21)12-13-25/h2-11,14-15H,12H2,1H3,(H,26,27,28)
InChIKeyGCVNRYJZRFQARJ-UHFFFAOYSA-N
XLogP5.31
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.44
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[6-(4-acetylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(4-acetylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[6-(4-acetylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile (CID 118341923) is 2-[4-[[6-(4-acetylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[6-(4-acetylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[6-(4-acetylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile is CC(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(CC#N)cc4)c3c2)cc1.
What is the InChIKey of 2-[4-[[6-(4-acetylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile?
The InChIKey is GCVNRYJZRFQARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O/c1-16(29)18-4-6-19(7-5-18)20-8-11-23-22(14-20)24(27-15-26-23)28-21-9-2-17(3-10-21)12-13-25/h2-11,14-15H,12H2,1H3,(H,26,27,28).
What are the key properties of 2-[4-[[6-(4-acetylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile?
2-[4-[[6-(4-acetylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile has a molecular weight of 378.44 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(4-acetylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile is sourced from PubChem (CID 118341923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).