7-ethyl-1,3-dimethyl-8-(piperazin-1-ylmethyl)purine-2,6-dione

C14H22N6O2 — CID 82463879

IUPAC7-ethyl-1,3-dimethyl-8-(piperazin-1-ylmethyl)purine-2,6-dione
SMILESCCn1c(CN2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H22N6O2/c1-4-20-10(9-19-7-5-15-6-8-19)16-12-11(20)13(21)18(3)14(22)17(12)2/h15H,4-9H2,1-3H3
InChIKeyZKNDIWLLGRCBNX-UHFFFAOYSA-N
MW306.37 g/mol
LogP-1.14
Rot. Bonds3

About 7-ethyl-1,3-dimethyl-8-(piperazin-1-ylmethyl)purine-2,6-dione

7-ethyl-1,3-dimethyl-8-(piperazin-1-ylmethyl)purine-2,6-dione (PubChem CID 82463879) has the molecular formula C14H22N6O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 7-ethyl-1,3-dimethyl-8-(piperazin-1-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-1,3-dimethyl-8-(piperazin-1-ylmethyl)purine-2,6-dione
PubChem CID82463879
Molecular FormulaC14H22N6O2
Molecular Weight306.37 g/mol
Exact Mass306.18
IUPAC Name7-ethyl-1,3-dimethyl-8-(piperazin-1-ylmethyl)purine-2,6-dione
SMILESCCn1c(CN2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H22N6O2/c1-4-20-10(9-19-7-5-15-6-8-19)16-12-11(20)13(21)18(3)14(22)17(12)2/h15H,4-9H2,1-3H3
InChIKeyZKNDIWLLGRCBNX-UHFFFAOYSA-N
XLogP-1.14
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

9-ethyl-1,3-dimethyl-8-(piperazin-1-ylmethyl)purine-2,6-dione
CID 82463713
7-ethyl-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 2987688
8-[(4-ethylpiperazin-1-yl)methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4889712
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione
CID 4310898
1,3-dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione
CID 4653534
7-ethyl-3-methyl-8-(2-piperazin-1-ylethyl)purine-2,6-dione
CID 82463977
1,3-dimethyl-7-(3-methylbutyl)-8-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 4999777
8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione
CID 666712
ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate
CID 666088
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]methyl]piperazine-1-carboxylate
CID 4860112
7-ethyl-8-(isothiocyanatomethyl)-1,3-dimethylpurine-2,6-dione
CID 610046
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3687766

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1,3-dimethyl-8-(piperazin-1-ylmethyl)purine-2,6-dione?
The IUPAC name of 7-ethyl-1,3-dimethyl-8-(piperazin-1-ylmethyl)purine-2,6-dione (CID 82463879) is 7-ethyl-1,3-dimethyl-8-(piperazin-1-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 7-ethyl-1,3-dimethyl-8-(piperazin-1-ylmethyl)purine-2,6-dione?
The canonical SMILES for 7-ethyl-1,3-dimethyl-8-(piperazin-1-ylmethyl)purine-2,6-dione is CCn1c(CN2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-ethyl-1,3-dimethyl-8-(piperazin-1-ylmethyl)purine-2,6-dione?
The InChIKey is ZKNDIWLLGRCBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O2/c1-4-20-10(9-19-7-5-15-6-8-19)16-12-11(20)13(21)18(3)14(22)17(12)2/h15H,4-9H2,1-3H3.
What are the key properties of 7-ethyl-1,3-dimethyl-8-(piperazin-1-ylmethyl)purine-2,6-dione?
7-ethyl-1,3-dimethyl-8-(piperazin-1-ylmethyl)purine-2,6-dione has a molecular weight of 306.37 g/mol, XLogP of -1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1,3-dimethyl-8-(piperazin-1-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 82463879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).