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

C24H23N5O2 — CID 42863073

IUPAC3-[[3-(2-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
SMILESCc1ccccc1-n1c(=O)n(CC(C)C)c(=O)c2c1ncn2Cc1cccc(C#N)c1
InChIInChI=1S/C24H23N5O2/c1-16(2)13-28-23(30)21-22(29(24(28)31)20-10-5-4-7-17(20)3)26-15-27(21)14-19-9-6-8-18(11-19)12-25/h4-11,15-16H,13-14H2,1-3H3
InChIKeyKJYQMABIXDRJOR-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.23
Rot. Bonds5

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

3-[[3-(2-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile (PubChem CID 42863073) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-[[3-(2-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(2-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
PubChem CID42863073
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name3-[[3-(2-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
SMILESCc1ccccc1-n1c(=O)n(CC(C)C)c(=O)c2c1ncn2Cc1cccc(C#N)c1
InChIInChI=1S/C24H23N5O2/c1-16(2)13-28-23(30)21-22(29(24(28)31)20-10-5-4-7-17(20)3)26-15-27(21)14-19-9-6-8-18(11-19)12-25/h4-11,15-16H,13-14H2,1-3H3
InChIKeyKJYQMABIXDRJOR-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

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

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Related Compounds

3-(2-methylphenyl)-1-(2-methylpropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 42862734
1-(3-methylbutyl)-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46047324
3-[[1-(2-methoxyethyl)-3-naphthalen-1-yl-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863134
1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060792
4-[[3-(4-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 83288299
1-ethyl-3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047752
3-(2-chlorophenyl)-7-[(4-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047159
3-(2,4-difluorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047588
7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione
CID 46047394
3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 46062036
3-[[3-(2,4-difluorophenyl)-2,6-dioxo-1-propan-2-ylpurin-7-yl]methyl]benzonitrile
CID 46061864
7-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione
CID 46047516

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-(2-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile (CID 42863073) is 3-[[3-(2-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-(2-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-(2-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile is Cc1ccccc1-n1c(=O)n(CC(C)C)c(=O)c2c1ncn2Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[3-(2-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The InChIKey is KJYQMABIXDRJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-16(2)13-28-23(30)21-22(29(24(28)31)20-10-5-4-7-17(20)3)26-15-27(21)14-19-9-6-8-18(11-19)12-25/h4-11,15-16H,13-14H2,1-3H3.
What are the key properties of 3-[[3-(2-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile?
3-[[3-(2-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 3-[[3-(2-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 42863073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).