2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile

C26H27N3O — CID 67940303

About 2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile

2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile (PubChem CID 67940303) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile
• PubChem CID: 67940303
• Molecular Formula: C26H27N3O
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.22
• IUPAC Name: 2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile
• SMILES: CCCCc1nc2c(c(=O)n1Cc1ccc(-c3ccccc3C#N)cc1)CCCC2
• InChI: InChI=1S/C26H27N3O/c1-2-3-12-25-28-24-11-7-6-10-23(24)26(30)29(25)18-19-13-15-20(16-14-19)22-9-5-4-8-21(22)17-27/h4-5,8-9,13-16H,2-3,6-7,10-12,18H2,1H3
• InChIKey: YLZHSLCHUNRWNH-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 58.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile?

The IUPAC name of 2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile (CID 67940303) is 2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile.

What is the SMILES notation for 2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile?

The canonical SMILES for 2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile is CCCCc1nc2c(c(=O)n1Cc1ccc(-c3ccccc3C#N)cc1)CCCC2.

What is the InChIKey of 2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile?

The InChIKey is YLZHSLCHUNRWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O/c1-2-3-12-25-28-24-11-7-6-10-23(24)26(30)29(25)18-19-13-15-20(16-14-19)22-9-5-4-8-21(22)17-27/h4-5,8-9,13-16H,2-3,6-7,10-12,18H2,1H3.

What are the key properties of 2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile?

2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile has a molecular weight of 397.52 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 67940303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).