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

C24H24N4O3 — CID 42863287

IUPAC7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2CC(=O)c2ccc(C)cc2C)n(-c2cccc(C)c2)c1=O
InChIInChI=1S/C24H24N4O3/c1-5-27-23(30)21-22(28(24(27)31)18-8-6-7-15(2)12-18)25-14-26(21)13-20(29)19-10-9-16(3)11-17(19)4/h6-12,14H,5,13H2,1-4H3
InChIKeyMOEMELNLKGSEHA-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.18
Rot. Bonds5

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

7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione (PubChem CID 42863287) 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-(3-methylphenyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione
PubChem CID42863287
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2CC(=O)c2ccc(C)cc2C)n(-c2cccc(C)c2)c1=O
InChIInChI=1S/C24H24N4O3/c1-5-27-23(30)21-22(28(24(27)31)18-8-6-7-15(2)12-18)25-14-26(21)13-20(29)19-10-9-16(3)11-17(19)4/h6-12,14H,5,13H2,1-4H3
InChIKeyMOEMELNLKGSEHA-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

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

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Related Compounds

7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)purine-2,6-dione
CID 42863251
1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 42862896
7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione
CID 46061706
1-ethyl-3-(3-methylphenyl)-7-(2-phenoxyethyl)purine-2,6-dione
CID 46062312
1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047354
1-benzyl-7-ethyl-3-(3-methylphenyl)purine-2,6-dione
CID 42862781
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-(4-methylphenyl)-7-propylpurine-2,6-dione
CID 46158911
ethyl 2-[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]acetate
CID 46047195
1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 42853191
1-ethyl-3-(3-fluorophenyl)-7-prop-2-enylpurine-2,6-dione
CID 46047023
3-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrimidin-4-one
CID 63769538

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione?
The IUPAC name of 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione (CID 42863287) is 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione.
What is the SMILES notation for 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione?
The canonical SMILES for 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione is CCn1c(=O)c2c(ncn2CC(=O)c2ccc(C)cc2C)n(-c2cccc(C)c2)c1=O.
What is the InChIKey of 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione?
The InChIKey is MOEMELNLKGSEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-5-27-23(30)21-22(28(24(27)31)18-8-6-7-15(2)12-18)25-14-26(21)13-20(29)19-10-9-16(3)11-17(19)4/h6-12,14H,5,13H2,1-4H3.
What are the key properties of 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione?
7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(3-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-(3-methylphenyl)purine-2,6-dione is sourced from PubChem (CID 42863287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).