ethane;7-ethyl-1,3-dimethylpurine-2,6-dione

C11H18N4O2 — CID 145188731

IUPACethane;7-ethyl-1,3-dimethylpurine-2,6-dione
SMILESCC.CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C9H12N4O2.C2H6/c1-4-13-5-10-7-6(13)8(14)12(3)9(15)11(7)2;1-2/h5H,4H2,1-3H3;1-2H3
InChIKeyBEDOASAJPYJOPI-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.48
Rot. Bonds1

About ethane;7-ethyl-1,3-dimethylpurine-2,6-dione

ethane;7-ethyl-1,3-dimethylpurine-2,6-dione (PubChem CID 145188731) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is ethane;7-ethyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Nameethane;7-ethyl-1,3-dimethylpurine-2,6-dione
PubChem CID145188731
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Nameethane;7-ethyl-1,3-dimethylpurine-2,6-dione
SMILESCC.CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C9H12N4O2.C2H6/c1-4-13-5-10-7-6(13)8(14)12(3)9(15)11(7)2;1-2/h5H,4H2,1-3H3;1-2H3
InChIKeyBEDOASAJPYJOPI-UHFFFAOYSA-N
XLogP0.48
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 28328
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
1,3,7-trimethylpurine-2,6-dione
CID 131953138
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide
CID 110175939

Frequently Asked Questions

What is the IUPAC name of ethane;7-ethyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of ethane;7-ethyl-1,3-dimethylpurine-2,6-dione (CID 145188731) is ethane;7-ethyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for ethane;7-ethyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for ethane;7-ethyl-1,3-dimethylpurine-2,6-dione is CC.CCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of ethane;7-ethyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is BEDOASAJPYJOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2.C2H6/c1-4-13-5-10-7-6(13)8(14)12(3)9(15)11(7)2;1-2/h5H,4H2,1-3H3;1-2H3.
What are the key properties of ethane;7-ethyl-1,3-dimethylpurine-2,6-dione?
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 238.29 g/mol, XLogP of 0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-ethyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 145188731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).