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

C10H16N4O2 — CID 72738039

IUPAC3,8-dimethyl-7-propyl-4,5-dihydropurine-2,6-dione
SMILESCCCN1C(C)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C10H16N4O2/c1-4-5-14-6(2)11-8-7(14)9(15)12-10(16)13(8)3/h7-8H,4-5H2,1-3H3,(H,12,15,16)
InChIKeyIRNFVHJSUOGVJT-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.01
Rot. Bonds2

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

3,8-dimethyl-7-propyl-4,5-dihydropurine-2,6-dione (PubChem CID 72738039) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3,8-dimethyl-7-propyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3,8-dimethyl-7-propyl-4,5-dihydropurine-2,6-dione
PubChem CID72738039
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name3,8-dimethyl-7-propyl-4,5-dihydropurine-2,6-dione
SMILESCCCN1C(C)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C10H16N4O2/c1-4-5-14-6(2)11-8-7(14)9(15)12-10(16)13(8)3/h7-8H,4-5H2,1-3H3,(H,12,15,16)
InChIKeyIRNFVHJSUOGVJT-UHFFFAOYSA-N
XLogP0.01
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione
CID 24869251
3-Isobutyl-5-methylxanthine
CID 129777890

Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-7-propyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3,8-dimethyl-7-propyl-4,5-dihydropurine-2,6-dione (CID 72738039) is 3,8-dimethyl-7-propyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3,8-dimethyl-7-propyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3,8-dimethyl-7-propyl-4,5-dihydropurine-2,6-dione is CCCN1C(C)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3,8-dimethyl-7-propyl-4,5-dihydropurine-2,6-dione?
The InChIKey is IRNFVHJSUOGVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-4-5-14-6(2)11-8-7(14)9(15)12-10(16)13(8)3/h7-8H,4-5H2,1-3H3,(H,12,15,16).
What are the key properties of 3,8-dimethyl-7-propyl-4,5-dihydropurine-2,6-dione?
3,8-dimethyl-7-propyl-4,5-dihydropurine-2,6-dione has a molecular weight of 224.26 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-7-propyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 72738039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).