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

C22H16N4 — CID 118341927

IUPAC2-[4-[(6-phenylquinazolin-4-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2ncnc3ccc(-c4ccccc4)cc23)cc1
InChIInChI=1S/C22H16N4/c23-13-12-16-6-9-19(10-7-16)26-22-20-14-18(17-4-2-1-3-5-17)8-11-21(20)24-15-25-22/h1-11,14-15H,12H2,(H,24,25,26)
InChIKeyFSQLCPIRMDMFRQ-UHFFFAOYSA-N
MW336.40 g/mol
LogP5.11
Rot. Bonds4

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

2-[4-[(6-phenylquinazolin-4-yl)amino]phenyl]acetonitrile (PubChem CID 118341927) has the molecular formula C22H16N4 and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-[4-[(6-phenylquinazolin-4-yl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(6-phenylquinazolin-4-yl)amino]phenyl]acetonitrile
PubChem CID118341927
Molecular FormulaC22H16N4
Molecular Weight336.40 g/mol
Exact Mass336.14
IUPAC Name2-[4-[(6-phenylquinazolin-4-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2ncnc3ccc(-c4ccccc4)cc23)cc1
InChIInChI=1S/C22H16N4/c23-13-12-16-6-9-19(10-7-16)26-22-20-14-18(17-4-2-1-3-5-17)8-11-21(20)24-15-25-22/h1-11,14-15H,12H2,(H,24,25,26)
InChIKeyFSQLCPIRMDMFRQ-UHFFFAOYSA-N
XLogP5.11
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.40
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-phenylquinazolin-4-yl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(6-phenylquinazolin-4-yl)amino]phenyl]acetonitrile (CID 118341927) is 2-[4-[(6-phenylquinazolin-4-yl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(6-phenylquinazolin-4-yl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(6-phenylquinazolin-4-yl)amino]phenyl]acetonitrile is N#CCc1ccc(Nc2ncnc3ccc(-c4ccccc4)cc23)cc1.
What is the InChIKey of 2-[4-[(6-phenylquinazolin-4-yl)amino]phenyl]acetonitrile?
The InChIKey is FSQLCPIRMDMFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4/c23-13-12-16-6-9-19(10-7-16)26-22-20-14-18(17-4-2-1-3-5-17)8-11-21(20)24-15-25-22/h1-11,14-15H,12H2,(H,24,25,26).
What are the key properties of 2-[4-[(6-phenylquinazolin-4-yl)amino]phenyl]acetonitrile?
2-[4-[(6-phenylquinazolin-4-yl)amino]phenyl]acetonitrile has a molecular weight of 336.40 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-phenylquinazolin-4-yl)amino]phenyl]acetonitrile is sourced from PubChem (CID 118341927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).