4-[4-(methylideneamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile

C21H13N5 — CID 122494301

IUPAC4-[4-(methylideneamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile
SMILESC=Nc1nc(-c2cccnc2)nc2ccc(-c3ccc(C#N)cc3)cc12
InChIInChI=1S/C21H13N5/c1-23-21-18-11-16(15-6-4-14(12-22)5-7-15)8-9-19(18)25-20(26-21)17-3-2-10-24-13-17/h2-11,13H,1H2
InChIKeyPOWYVKVKBOVBHI-UHFFFAOYSA-N
MW335.37 g/mol
LogP4.56
Rot. Bonds3

About 4-[4-(methylideneamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile

4-[4-(methylideneamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile (PubChem CID 122494301) has the molecular formula C21H13N5 and a molecular weight of 335.37 g/mol. Its IUPAC name is 4-[4-(methylideneamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(methylideneamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile
PubChem CID122494301
Molecular FormulaC21H13N5
Molecular Weight335.37 g/mol
Exact Mass335.12
IUPAC Name4-[4-(methylideneamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile
SMILESC=Nc1nc(-c2cccnc2)nc2ccc(-c3ccc(C#N)cc3)cc12
InChIInChI=1S/C21H13N5/c1-23-21-18-11-16(15-6-4-14(12-22)5-7-15)8-9-19(18)25-20(26-21)17-3-2-10-24-13-17/h2-11,13H,1H2
InChIKeyPOWYVKVKBOVBHI-UHFFFAOYSA-N
XLogP4.56
TPSA74.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[10-[4-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]phenanthren-9-yl]benzonitrile
CID 171588857
4-[9-[2-[2-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-pyridin-3-ylphenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile
CID 138663207
2-pyridin-3-yl-6-pyrimidin-5-ylquinazolin-4-amine
CID 71180731
4-[6-(4-dibenzothiophen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
CID 130262033
N-methyl-6-(4-methylphenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71180199
4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
CID 130263265
2-[3-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]-4,6-dipyridin-3-yl-1,3,5-triazine
CID 153435459
3-[[7-(4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzonitrile
CID 71274262
4-(2-pyridin-3-yl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidin-4-yl)benzonitrile
CID 130267974
4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzonitrile
CID 155476468
9,9-dimethyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile
CID 171421672
7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]dibenzothiophene-3-carbonitrile
CID 171422051

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylideneamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile?
The IUPAC name of 4-[4-(methylideneamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile (CID 122494301) is 4-[4-(methylideneamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile.
What is the SMILES notation for 4-[4-(methylideneamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile?
The canonical SMILES for 4-[4-(methylideneamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile is C=Nc1nc(-c2cccnc2)nc2ccc(-c3ccc(C#N)cc3)cc12.
What is the InChIKey of 4-[4-(methylideneamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile?
The InChIKey is POWYVKVKBOVBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5/c1-23-21-18-11-16(15-6-4-14(12-22)5-7-15)8-9-19(18)25-20(26-21)17-3-2-10-24-13-17/h2-11,13H,1H2.
What are the key properties of 4-[4-(methylideneamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile?
4-[4-(methylideneamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile has a molecular weight of 335.37 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylideneamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile is sourced from PubChem (CID 122494301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).