ethyl 2-[3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]acetate

C21H26N4O4 — CID 46061523

IUPACethyl 2-[3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1cnc2c1c(=O)n(CC(C)C)c(=O)n2-c1ccc(C)cc1C
InChIInChI=1S/C21H26N4O4/c1-6-29-17(26)11-23-12-22-19-18(23)20(27)24(10-13(2)3)21(28)25(19)16-8-7-14(4)9-15(16)5/h7-9,12-13H,6,10-11H2,1-5H3
InChIKeyDLWJIGOHDRDSSE-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.18
Rot. Bonds6

About ethyl 2-[3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]acetate

ethyl 2-[3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]acetate (PubChem CID 46061523) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 2-[3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]acetate
PubChem CID46061523
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Nameethyl 2-[3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1cnc2c1c(=O)n(CC(C)C)c(=O)n2-c1ccc(C)cc1C
InChIInChI=1S/C21H26N4O4/c1-6-29-17(26)11-23-12-22-19-18(23)20(27)24(10-13(2)3)21(28)25(19)16-8-7-14(4)9-15(16)5/h7-9,12-13H,6,10-11H2,1-5H3
InChIKeyDLWJIGOHDRDSSE-UHFFFAOYSA-N
XLogP2.18
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]acetate with MolForge

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Related Compounds

3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione
CID 92990736
ethyl 2-(1-ethyl-3-naphthalen-1-yl-2,6-dioxopurin-7-yl)acetate
CID 46061518
7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)purine-2,6-dione
CID 42863251
ethyl 2-[3-(2-methylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]acetate
CID 46061258
ethyl 2-[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]acetate
CID 46047195
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
ethyl 2-[3-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,6-dioxopurin-7-yl]acetate
CID 46047285
7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione
CID 42863287
3-[[3-(2-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863073
3-(2-methylphenyl)-1-(2-methylpropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 42862734
3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047704

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]acetate?
The IUPAC name of ethyl 2-[3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]acetate (CID 46061523) is ethyl 2-[3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]acetate?
The canonical SMILES for ethyl 2-[3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]acetate is CCOC(=O)Cn1cnc2c1c(=O)n(CC(C)C)c(=O)n2-c1ccc(C)cc1C.
What is the InChIKey of ethyl 2-[3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]acetate?
The InChIKey is DLWJIGOHDRDSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-6-29-17(26)11-23-12-22-19-18(23)20(27)24(10-13(2)3)21(28)25(19)16-8-7-14(4)9-15(16)5/h7-9,12-13H,6,10-11H2,1-5H3.
What are the key properties of ethyl 2-[3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]acetate?
ethyl 2-[3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]acetate has a molecular weight of 398.46 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]acetate is sourced from PubChem (CID 46061523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).