2-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]benzonitrile

C23H18N4 — CID 3234994

IUPAC2-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]benzonitrile
SMILESCc1cccc(CNc2ncnc3ccc(-c4ccccc4C#N)cc23)c1
InChIInChI=1S/C23H18N4/c1-16-5-4-6-17(11-16)14-25-23-21-12-18(9-10-22(21)26-15-27-23)20-8-3-2-7-19(20)13-24/h2-12,15H,14H2,1H3,(H,25,26,27)
InChIKeyJIAHIRQZKOQHBI-UHFFFAOYSA-N
MW350.43 g/mol
LogP5.09
Rot. Bonds4

About 2-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]benzonitrile

2-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]benzonitrile (PubChem CID 3234994) has the molecular formula C23H18N4 and a molecular weight of 350.43 g/mol. Its IUPAC name is 2-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]benzonitrile
PubChem CID3234994
Molecular FormulaC23H18N4
Molecular Weight350.43 g/mol
Exact Mass350.15
IUPAC Name2-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]benzonitrile
SMILESCc1cccc(CNc2ncnc3ccc(-c4ccccc4C#N)cc23)c1
InChIInChI=1S/C23H18N4/c1-16-5-4-6-17(11-16)14-25-23-21-12-18(9-10-22(21)26-15-27-23)20-8-3-2-7-19(20)13-24/h2-12,15H,14H2,1H3,(H,25,26,27)
InChIKeyJIAHIRQZKOQHBI-UHFFFAOYSA-N
XLogP5.09
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.43
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]benzonitrile?
The IUPAC name of 2-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]benzonitrile (CID 3234994) is 2-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]benzonitrile.
What is the SMILES notation for 2-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]benzonitrile?
The canonical SMILES for 2-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]benzonitrile is Cc1cccc(CNc2ncnc3ccc(-c4ccccc4C#N)cc23)c1.
What is the InChIKey of 2-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]benzonitrile?
The InChIKey is JIAHIRQZKOQHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4/c1-16-5-4-6-17(11-16)14-25-23-21-12-18(9-10-22(21)26-15-27-23)20-8-3-2-7-19(20)13-24/h2-12,15H,14H2,1H3,(H,25,26,27).
What are the key properties of 2-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]benzonitrile?
2-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]benzonitrile has a molecular weight of 350.43 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]benzonitrile is sourced from PubChem (CID 3234994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).