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

C22H19N5O2 — CID 42863097

IUPAC2-[[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
SMILESCCn1c(=O)c2c(ncn2Cc2ccccc2C#N)n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C22H19N5O2/c1-3-26-21(28)19-20(27(22(26)29)18-10-8-15(2)9-11-18)24-14-25(19)13-17-7-5-4-6-16(17)12-23/h4-11,14H,3,13H2,1-2H3
InChIKeyBJKSZHXESKKDLV-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.60
Rot. Bonds4

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

2-[[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile (PubChem CID 42863097) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 2-[[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
PubChem CID42863097
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name2-[[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
SMILESCCn1c(=O)c2c(ncn2Cc2ccccc2C#N)n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C22H19N5O2/c1-3-26-21(28)19-20(27(22(26)29)18-10-8-15(2)9-11-18)24-14-25(19)13-17-7-5-4-6-16(17)12-23/h4-11,14H,3,13H2,1-2H3
InChIKeyBJKSZHXESKKDLV-UHFFFAOYSA-N
XLogP2.60
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]benzonitrile
CID 46062062
2-[[2,6-dioxo-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzonitrile
CID 46061886
2-[[1-(furan-2-ylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]methyl]benzonitrile
CID 46061944
1-ethyl-3-(4-methylphenyl)-7-propylpurine-2,6-dione
CID 46158911
3-(4-methylphenyl)-7-[(2-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047463
7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione
CID 46061706
1-ethyl-7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46047611
1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047479
2-[[3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863091
4-[[3-(4-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 83288299
1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047354
3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 46062036

Frequently Asked Questions

What is the IUPAC name of 2-[[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The IUPAC name of 2-[[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile (CID 42863097) is 2-[[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile is CCn1c(=O)c2c(ncn2Cc2ccccc2C#N)n(-c2ccc(C)cc2)c1=O.
What is the InChIKey of 2-[[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The InChIKey is BJKSZHXESKKDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-3-26-21(28)19-20(27(22(26)29)18-10-8-15(2)9-11-18)24-14-25(19)13-17-7-5-4-6-16(17)12-23/h4-11,14H,3,13H2,1-2H3.
What are the key properties of 2-[[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile?
2-[[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile has a molecular weight of 385.43 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 42863097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).