2-[4-[[4-butyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile

C29H35N3O2 — CID 57460137

About 2-[4-[[4-butyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile

2-[4-[[4-butyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile (PubChem CID 57460137) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-[4-[[4-butyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[[4-butyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
• PubChem CID: 57460137
• Molecular Formula: C29H35N3O2
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.27
• IUPAC Name: 2-[4-[[4-butyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
• SMILES: CCCCc1nc(C)n(CC(O)C(C)(C)C)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
• InChI: InChI=1S/C29H35N3O2/c1-6-7-12-26-25(28(34)32(20(2)31-26)19-27(33)29(3,4)5)17-21-13-15-22(16-14-21)24-11-9-8-10-23(24)18-30/h8-11,13-16,27,33H,6-7,12,17,19H2,1-5H3
• InChIKey: JCBWPOAKGXMKKT-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 78.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-butyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?

The IUPAC name of 2-[4-[[4-butyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile (CID 57460137) is 2-[4-[[4-butyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile.

What is the SMILES notation for 2-[4-[[4-butyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?

The canonical SMILES for 2-[4-[[4-butyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile is CCCCc1nc(C)n(CC(O)C(C)(C)C)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.

What is the InChIKey of 2-[4-[[4-butyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?

The InChIKey is JCBWPOAKGXMKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-6-7-12-26-25(28(34)32(20(2)31-26)19-27(33)29(3,4)5)17-21-13-15-22(16-14-21)24-11-9-8-10-23(24)18-30/h8-11,13-16,27,33H,6-7,12,17,19H2,1-5H3.

What are the key properties of 2-[4-[[4-butyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?

2-[4-[[4-butyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile has a molecular weight of 457.62 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-butyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 57460137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).