ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C11H13ClN4O4 — CID 703754

IUPACethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCCOC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H13ClN4O4/c1-4-20-6(17)5-16-7-8(13-10(16)12)14(2)11(19)15(3)9(7)18/h4-5H2,1-3H3
InChIKeyJZZKOLZPXLCWMA-UHFFFAOYSA-N
MW300.70 g/mol
LogP-0.35
Rot. Bonds3

About ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 703754) has the molecular formula C11H13ClN4O4 and a molecular weight of 300.70 g/mol. Its IUPAC name is ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID703754
Molecular FormulaC11H13ClN4O4
Molecular Weight300.70 g/mol
Exact Mass300.06
IUPAC Nameethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCCOC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H13ClN4O4/c1-4-20-6(17)5-16-7-8(13-10(16)12)14(2)11(19)15(3)9(7)18/h4-5H2,1-3H3
InChIKeyJZZKOLZPXLCWMA-UHFFFAOYSA-N
XLogP-0.35
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
CID 6485010
8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 3423196
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide
CID 8017982
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 8017988
ethyl 2-(8-imidazol-1-yl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 630402
ethyl 2-[8-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
CID 7219674
ethyl 2-(7-tert-butyl-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
CID 16812086
[2-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methylsulfanyl]-2-oxoethyl]-triethylazanium
CID 54322270
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide
CID 1497284
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 51707886
8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 3239845
ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3178512

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 703754) is ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is CCOC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is JZZKOLZPXLCWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O4/c1-4-20-6(17)5-16-7-8(13-10(16)12)14(2)11(19)15(3)9(7)18/h4-5H2,1-3H3.
What are the key properties of ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 300.70 g/mol, XLogP of -0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 703754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).