1,3-dimethyl-7-(3-methylpentyl)-4,5-dihydropurine-2,6-dione

C13H22N4O2 — CID 91531086

IUPAC1,3-dimethyl-7-(3-methylpentyl)-4,5-dihydropurine-2,6-dione
SMILESCCC(C)CCN1C=NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H22N4O2/c1-5-9(2)6-7-17-8-14-11-10(17)12(18)16(4)13(19)15(11)3/h8-11H,5-7H2,1-4H3
InChIKeyQPTWDVQCKMSIQQ-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.99
Rot. Bonds4

About 1,3-dimethyl-7-(3-methylpentyl)-4,5-dihydropurine-2,6-dione

1,3-dimethyl-7-(3-methylpentyl)-4,5-dihydropurine-2,6-dione (PubChem CID 91531086) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1,3-dimethyl-7-(3-methylpentyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(3-methylpentyl)-4,5-dihydropurine-2,6-dione
PubChem CID91531086
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1,3-dimethyl-7-(3-methylpentyl)-4,5-dihydropurine-2,6-dione
SMILESCCC(C)CCN1C=NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H22N4O2/c1-5-9(2)6-7-17-8-14-11-10(17)12(18)16(4)13(19)15(11)3/h8-11H,5-7H2,1-4H3
InChIKeyQPTWDVQCKMSIQQ-UHFFFAOYSA-N
XLogP0.99
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
1,3,7-Trimethylxanthine, TMS
CID 427849
1-(5-Fluorohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 118505248
1,3,5,7-tetramethyl-4H-purine-2,6-dione
CID 151924081
1-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613
1,3,7-Trimethyl-4,5-dihydropurine-2,6-dione;hydroiodide
CID 24196460
3,7-Dimethyl-1-(5-oxo-hexyl)-3,7-dihydro-purine-2,6-dione
CID 16219830
1,3-Dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione
CID 20593838
8-cyclopentyl-1,3-dipropyl-5H-purine-2,6-dione
CID 44820639
1,3,7-Tris(trideuteriomethyl)-4,5-dihydropurine-2,6-dione
CID 45038534
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(2-methylbutyl)acetamide
CID 54760769
7-Butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 71121075

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(3-methylpentyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(3-methylpentyl)-4,5-dihydropurine-2,6-dione (CID 91531086) is 1,3-dimethyl-7-(3-methylpentyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(3-methylpentyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(3-methylpentyl)-4,5-dihydropurine-2,6-dione is CCC(C)CCN1C=NC2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1,3-dimethyl-7-(3-methylpentyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is QPTWDVQCKMSIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-5-9(2)6-7-17-8-14-11-10(17)12(18)16(4)13(19)15(11)3/h8-11H,5-7H2,1-4H3.
What are the key properties of 1,3-dimethyl-7-(3-methylpentyl)-4,5-dihydropurine-2,6-dione?
1,3-dimethyl-7-(3-methylpentyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 266.34 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(3-methylpentyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 91531086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).