ethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetate

C14H20N6O4 — CID 132585677

IUPACethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetate
SMILESCCOC(=O)Cn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H20N6O4/c1-3-24-9(21)8-20-10-11(18(2)14(23)17-12(10)22)16-13(20)19-6-4-15-5-7-19/h15H,3-8H2,1-2H3,(H,17,22,23)
InChIKeyRKSRNMXZBILHGB-UHFFFAOYSA-N
MW336.35 g/mol
LogP-1.60
Rot. Bonds4

About ethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetate

ethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetate (PubChem CID 132585677) has the molecular formula C14H20N6O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is ethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetate
PubChem CID132585677
Molecular FormulaC14H20N6O4
Molecular Weight336.35 g/mol
Exact Mass336.15
IUPAC Nameethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetate
SMILESCCOC(=O)Cn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H20N6O4/c1-3-24-9(21)8-20-10-11(18(2)14(23)17-12(10)22)16-13(20)19-6-4-15-5-7-19/h15H,3-8H2,1-2H3,(H,17,22,23)
InChIKeyRKSRNMXZBILHGB-UHFFFAOYSA-N
XLogP-1.60
TPSA114.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetamide
CID 4278932
methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate
CID 3505877
ethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
CID 16618570
ethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 16618715
8-(4-butanoylpiperazin-1-yl)-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione
CID 66491448
7-(2-ethoxyethyl)-3-methyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione
CID 66485634
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 3295488
8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 741827
ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate
CID 741843
7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 16812237
methyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4893846
ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
CID 3097617

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetate?
The IUPAC name of ethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetate (CID 132585677) is ethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetate.
What is the SMILES notation for ethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetate?
The canonical SMILES for ethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetate is CCOC(=O)Cn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of ethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetate?
The InChIKey is RKSRNMXZBILHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O4/c1-3-24-9(21)8-20-10-11(18(2)14(23)17-12(10)22)16-13(20)19-6-4-15-5-7-19/h15H,3-8H2,1-2H3,(H,17,22,23).
What are the key properties of ethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetate?
ethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetate has a molecular weight of 336.35 g/mol, XLogP of -1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetate is sourced from PubChem (CID 132585677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).