8-ethyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione

C9H14N4O2 — CID 72738036

IUPAC8-ethyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCCC1=NC2C(C(=O)NC(=O)N2C)N1C
InChIInChI=1S/C9H14N4O2/c1-4-5-10-7-6(12(5)2)8(14)11-9(15)13(7)3/h6-7H,4H2,1-3H3,(H,11,14,15)
InChIKeyHRGHUXKPWQGBJM-UHFFFAOYSA-N
MW210.24 g/mol
LogP-0.38
Rot. Bonds1

About 8-ethyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione

8-ethyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 72738036) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is 8-ethyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-ethyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID72738036
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Name8-ethyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCCC1=NC2C(C(=O)NC(=O)N2C)N1C
InChIInChI=1S/C9H14N4O2/c1-4-5-10-7-6(12(5)2)8(14)11-9(15)13(7)3/h6-7H,4H2,1-3H3,(H,11,14,15)
InChIKeyHRGHUXKPWQGBJM-UHFFFAOYSA-N
XLogP-0.38
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-ethyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
1,3,7-Trimethylxanthine, TMS
CID 427849
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269336
(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
CID 139269453
2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269498
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269499
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269525
5,7-dihydro-1H-purine-2,6,8(9H)-trione
CID 24771781
8-Aminoxanthine
CID 135754539
3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione
CID 24869251

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-ethyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione (CID 72738036) is 8-ethyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-ethyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-ethyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione is CCC1=NC2C(C(=O)NC(=O)N2C)N1C.
What is the InChIKey of 8-ethyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is HRGHUXKPWQGBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-4-5-10-7-6(12(5)2)8(14)11-9(15)13(7)3/h6-7H,4H2,1-3H3,(H,11,14,15).
What are the key properties of 8-ethyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
8-ethyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 210.24 g/mol, XLogP of -0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 72738036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).