4-[[3-(4-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile

C24H23N5O2 — CID 83288299

IUPAC4-[[3-(4-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
SMILESCc1ccc(-n2c(=O)n(CC(C)C)c(=O)c3c2ncn3Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C24H23N5O2/c1-16(2)13-28-23(30)21-22(29(24(28)31)20-10-4-17(3)5-11-20)26-15-27(21)14-19-8-6-18(12-25)7-9-19/h4-11,15-16H,13-14H2,1-3H3
InChIKeyHZEOWZOAOAXDOF-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.23
Rot. Bonds5

About 4-[[3-(4-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile

4-[[3-(4-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile (PubChem CID 83288299) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-[[3-(4-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(4-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
PubChem CID83288299
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name4-[[3-(4-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
SMILESCc1ccc(-n2c(=O)n(CC(C)C)c(=O)c3c2ncn3Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C24H23N5O2/c1-16(2)13-28-23(30)21-22(29(24(28)31)20-10-4-17(3)5-11-20)26-15-27(21)14-19-8-6-18(12-25)7-9-19/h4-11,15-16H,13-14H2,1-3H3
InChIKeyHZEOWZOAOAXDOF-UHFFFAOYSA-N
XLogP3.23
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-(4-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile (CID 83288299) is 4-[[3-(4-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(4-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(4-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile is Cc1ccc(-n2c(=O)n(CC(C)C)c(=O)c3c2ncn3Cc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[[3-(4-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The InChIKey is HZEOWZOAOAXDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-16(2)13-28-23(30)21-22(29(24(28)31)20-10-4-17(3)5-11-20)26-15-27(21)14-19-8-6-18(12-25)7-9-19/h4-11,15-16H,13-14H2,1-3H3.
What are the key properties of 4-[[3-(4-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile?
4-[[3-(4-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile has a molecular weight of 413.48 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 83288299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).