2-[[3-(2-methoxyphenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile

C25H25N5O3 — CID 46062012

IUPAC2-[[3-(2-methoxyphenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
SMILESCOc1ccccc1-n1c(=O)n(CCC(C)C)c(=O)c2c1ncn2Cc1ccccc1C#N
InChIInChI=1S/C25H25N5O3/c1-17(2)12-13-29-24(31)22-23(30(25(29)32)20-10-6-7-11-21(20)33-3)27-16-28(22)15-19-9-5-4-8-18(19)14-26/h4-11,16-17H,12-13,15H2,1-3H3
InChIKeyNAIAOXHVZRRDJH-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.32
Rot. Bonds7

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

2-[[3-(2-methoxyphenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile (PubChem CID 46062012) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-[[3-(2-methoxyphenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(2-methoxyphenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
PubChem CID46062012
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name2-[[3-(2-methoxyphenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
SMILESCOc1ccccc1-n1c(=O)n(CCC(C)C)c(=O)c2c1ncn2Cc1ccccc1C#N
InChIInChI=1S/C25H25N5O3/c1-17(2)12-13-29-24(31)22-23(30(25(29)32)20-10-6-7-11-21(20)33-3)27-16-28(22)15-19-9-5-4-8-18(19)14-26/h4-11,16-17H,12-13,15H2,1-3H3
InChIKeyNAIAOXHVZRRDJH-UHFFFAOYSA-N
XLogP3.32
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)purine-2,6-dione
CID 46061736
7-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 46061745
1-(2-methoxyethyl)-7-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)purine-2,6-dione
CID 46163831
2-[[2,6-dioxo-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzonitrile
CID 46061886
1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 42862787
1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 46060955
2-[[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863097
3-(2-chlorophenyl)-1-(3-methylbutyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione
CID 42863033
3-(4-chlorophenyl)-1-(3-methylbutyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46047294
7-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-propan-2-ylpurine-2,6-dione
CID 46047317
2-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]benzonitrile
CID 46062062
1-(2-methoxyethyl)-3-(2-methylphenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061226

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methoxyphenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-(2-methoxyphenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile (CID 46062012) is 2-[[3-(2-methoxyphenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-(2-methoxyphenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-(2-methoxyphenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile is COc1ccccc1-n1c(=O)n(CCC(C)C)c(=O)c2c1ncn2Cc1ccccc1C#N.
What is the InChIKey of 2-[[3-(2-methoxyphenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The InChIKey is NAIAOXHVZRRDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-17(2)12-13-29-24(31)22-23(30(25(29)32)20-10-6-7-11-21(20)33-3)27-16-28(22)15-19-9-5-4-8-18(19)14-26/h4-11,16-17H,12-13,15H2,1-3H3.
What are the key properties of 2-[[3-(2-methoxyphenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile?
2-[[3-(2-methoxyphenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile has a molecular weight of 443.51 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methoxyphenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 46062012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).