4-[N-methyl-4-(4-oxo-3H-quinazolin-2-yl)anilino]benzonitrile

C22H16N4O — CID 168552766

IUPAC4-[N-methyl-4-(4-oxo-3H-quinazolin-2-yl)anilino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C22H16N4O/c1-26(17-10-6-15(14-23)7-11-17)18-12-8-16(9-13-18)21-24-20-5-3-2-4-19(20)22(27)25-21/h2-13H,1H3,(H,24,25,27)
InChIKeyJJVKPVRYZSHNMF-UHFFFAOYSA-N
MW352.40 g/mol
LogP4.23
Rot. Bonds3

About 4-[N-methyl-4-(4-oxo-3H-quinazolin-2-yl)anilino]benzonitrile

4-[N-methyl-4-(4-oxo-3H-quinazolin-2-yl)anilino]benzonitrile (PubChem CID 168552766) has the molecular formula C22H16N4O and a molecular weight of 352.40 g/mol. Its IUPAC name is 4-[N-methyl-4-(4-oxo-3H-quinazolin-2-yl)anilino]benzonitrile.

Molecular Properties

Compound Name4-[N-methyl-4-(4-oxo-3H-quinazolin-2-yl)anilino]benzonitrile
PubChem CID168552766
Molecular FormulaC22H16N4O
Molecular Weight352.40 g/mol
Exact Mass352.13
IUPAC Name4-[N-methyl-4-(4-oxo-3H-quinazolin-2-yl)anilino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C22H16N4O/c1-26(17-10-6-15(14-23)7-11-17)18-12-8-16(9-13-18)21-24-20-5-3-2-4-19(20)22(27)25-21/h2-13H,1H3,(H,24,25,27)
InChIKeyJJVKPVRYZSHNMF-UHFFFAOYSA-N
XLogP4.23
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(1H-benzimidazol-2-yl)-N-methylanilino]benzonitrile
CID 168555272
2-[4-[1-(dimethylamino)ethyl]phenyl]-3H-quinazolin-4-one
CID 168550887
2-(4-tert-butylphenyl)-3H-quinazolin-4-one
CID 135443955
2-(4-bromophenyl)-3H-quinazolin-4-one
CID 135421564
2-[4-(4-methylphenoxy)phenyl]-3H-quinazolin-4-one
CID 168552737
2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-quinazolin-4-one
CID 168550883
4-[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanenitrile
CID 168552456
2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-3H-quinazolin-4-one
CID 168551652
2-[[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]benzonitrile
CID 168551260
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
methyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate
CID 135476431
2-[4-(3-methoxypropoxy)phenyl]-3H-quinazolin-4-one
CID 168551806

Frequently Asked Questions

What is the IUPAC name of 4-[N-methyl-4-(4-oxo-3H-quinazolin-2-yl)anilino]benzonitrile?
The IUPAC name of 4-[N-methyl-4-(4-oxo-3H-quinazolin-2-yl)anilino]benzonitrile (CID 168552766) is 4-[N-methyl-4-(4-oxo-3H-quinazolin-2-yl)anilino]benzonitrile.
What is the SMILES notation for 4-[N-methyl-4-(4-oxo-3H-quinazolin-2-yl)anilino]benzonitrile?
The canonical SMILES for 4-[N-methyl-4-(4-oxo-3H-quinazolin-2-yl)anilino]benzonitrile is CN(c1ccc(C#N)cc1)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 4-[N-methyl-4-(4-oxo-3H-quinazolin-2-yl)anilino]benzonitrile?
The InChIKey is JJVKPVRYZSHNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O/c1-26(17-10-6-15(14-23)7-11-17)18-12-8-16(9-13-18)21-24-20-5-3-2-4-19(20)22(27)25-21/h2-13H,1H3,(H,24,25,27).
What are the key properties of 4-[N-methyl-4-(4-oxo-3H-quinazolin-2-yl)anilino]benzonitrile?
4-[N-methyl-4-(4-oxo-3H-quinazolin-2-yl)anilino]benzonitrile has a molecular weight of 352.40 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-methyl-4-(4-oxo-3H-quinazolin-2-yl)anilino]benzonitrile is sourced from PubChem (CID 168552766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).