7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)purine-2,6-dione

C24H24N4O3 — CID 42863251

IUPAC7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2CC(=O)c2ccc(C)cc2C)n(-c2ccccc2C)c1=O
InChIInChI=1S/C24H24N4O3/c1-5-27-23(30)21-22(28(24(27)31)19-9-7-6-8-16(19)3)25-14-26(21)13-20(29)18-11-10-15(2)12-17(18)4/h6-12,14H,5,13H2,1-4H3
InChIKeyJOKBWMJXIOPYOR-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.18
Rot. Bonds5

About 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)purine-2,6-dione

7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)purine-2,6-dione (PubChem CID 42863251) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)purine-2,6-dione
PubChem CID42863251
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2CC(=O)c2ccc(C)cc2C)n(-c2ccccc2C)c1=O
InChIInChI=1S/C24H24N4O3/c1-5-27-23(30)21-22(28(24(27)31)19-9-7-6-8-16(19)3)25-14-26(21)13-20(29)18-11-10-15(2)12-17(18)4/h6-12,14H,5,13H2,1-4H3
InChIKeyJOKBWMJXIOPYOR-UHFFFAOYSA-N
XLogP3.18
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione
CID 42863287
7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990834
1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 42853207
1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 42862896
1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione
CID 83289313
ethyl 2-(1-ethyl-3-naphthalen-1-yl-2,6-dioxopurin-7-yl)acetate
CID 46061518
7-ethyl-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047727
ethyl 2-[3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]acetate
CID 46061523
1-ethyl-3-(2-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]purine-2,6-dione
CID 46061385
1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060792
1-ethyl-3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047752
7-[2-(4-chlorophenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990444

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)purine-2,6-dione?
The IUPAC name of 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)purine-2,6-dione (CID 42863251) is 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)purine-2,6-dione.
What is the SMILES notation for 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)purine-2,6-dione?
The canonical SMILES for 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)purine-2,6-dione is CCn1c(=O)c2c(ncn2CC(=O)c2ccc(C)cc2C)n(-c2ccccc2C)c1=O.
What is the InChIKey of 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)purine-2,6-dione?
The InChIKey is JOKBWMJXIOPYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-5-27-23(30)21-22(28(24(27)31)19-9-7-6-8-16(19)3)25-14-26(21)13-20(29)18-11-10-15(2)12-17(18)4/h6-12,14H,5,13H2,1-4H3.
What are the key properties of 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)purine-2,6-dione?
7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)purine-2,6-dione has a molecular weight of 416.48 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)purine-2,6-dione is sourced from PubChem (CID 42863251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).