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

C23H18N4O — CID 3234265

IUPAC2-[4-[(2-methoxyphenyl)methylamino]quinazolin-6-yl]benzonitrile
SMILESCOc1ccccc1CNc1ncnc2ccc(-c3ccccc3C#N)cc12
InChIInChI=1S/C23H18N4O/c1-28-22-9-5-3-7-18(22)14-25-23-20-12-16(10-11-21(20)26-15-27-23)19-8-4-2-6-17(19)13-24/h2-12,15H,14H2,1H3,(H,25,26,27)
InChIKeyZSKAWWGVJNHUOM-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.79
Rot. Bonds5

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

2-[4-[(2-methoxyphenyl)methylamino]quinazolin-6-yl]benzonitrile (PubChem CID 3234265) has the molecular formula C23H18N4O and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[4-[(2-methoxyphenyl)methylamino]quinazolin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(2-methoxyphenyl)methylamino]quinazolin-6-yl]benzonitrile
PubChem CID3234265
Molecular FormulaC23H18N4O
Molecular Weight366.42 g/mol
Exact Mass366.15
IUPAC Name2-[4-[(2-methoxyphenyl)methylamino]quinazolin-6-yl]benzonitrile
SMILESCOc1ccccc1CNc1ncnc2ccc(-c3ccccc3C#N)cc12
InChIInChI=1S/C23H18N4O/c1-28-22-9-5-3-7-18(22)14-25-23-20-12-16(10-11-21(20)26-15-27-23)19-8-4-2-6-17(19)13-24/h2-12,15H,14H2,1H3,(H,25,26,27)
InChIKeyZSKAWWGVJNHUOM-UHFFFAOYSA-N
XLogP4.79
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methoxyphenyl)methylamino]quinazolin-6-yl]benzonitrile?
The IUPAC name of 2-[4-[(2-methoxyphenyl)methylamino]quinazolin-6-yl]benzonitrile (CID 3234265) is 2-[4-[(2-methoxyphenyl)methylamino]quinazolin-6-yl]benzonitrile.
What is the SMILES notation for 2-[4-[(2-methoxyphenyl)methylamino]quinazolin-6-yl]benzonitrile?
The canonical SMILES for 2-[4-[(2-methoxyphenyl)methylamino]quinazolin-6-yl]benzonitrile is COc1ccccc1CNc1ncnc2ccc(-c3ccccc3C#N)cc12.
What is the InChIKey of 2-[4-[(2-methoxyphenyl)methylamino]quinazolin-6-yl]benzonitrile?
The InChIKey is ZSKAWWGVJNHUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O/c1-28-22-9-5-3-7-18(22)14-25-23-20-12-16(10-11-21(20)26-15-27-23)19-8-4-2-6-17(19)13-24/h2-12,15H,14H2,1H3,(H,25,26,27).
What are the key properties of 2-[4-[(2-methoxyphenyl)methylamino]quinazolin-6-yl]benzonitrile?
2-[4-[(2-methoxyphenyl)methylamino]quinazolin-6-yl]benzonitrile has a molecular weight of 366.42 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methoxyphenyl)methylamino]quinazolin-6-yl]benzonitrile is sourced from PubChem (CID 3234265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).