3,7-dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione

C10H14N4O2 — CID 135044914

IUPAC3,7-dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione
SMILESC=CCN1C(=O)C2C(N=CN2C)N(C)C1=O
InChIInChI=1S/C10H14N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h4,6-8H,1,5H2,2-3H3
InChIKeyWSTFHEDSTAXMSA-UHFFFAOYSA-N
MW222.25 g/mol
LogP-0.27
Rot. Bonds2

About 3,7-dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione

3,7-dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione (PubChem CID 135044914) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 3,7-dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione
PubChem CID135044914
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name3,7-dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione
SMILESC=CCN1C(=O)C2C(N=CN2C)N(C)C1=O
InChIInChI=1S/C10H14N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h4,6-8H,1,5H2,2-3H3
InChIKeyWSTFHEDSTAXMSA-UHFFFAOYSA-N
XLogP-0.27
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,3,7-Trimethylxanthine, TMS
CID 427849
1,3,7-Trimethyl-8-prop-2-enyloxy-1,3,4,5,7-pentahydropurine-2,6-dione
CID 2919175
2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)acetamide
CID 133606167
1,3,7-Trimethyl-4,5-dihydropurine-2,6-dione;hydroiodide
CID 24196460
1,3,7-Tris(trideuteriomethyl)-4,5-dihydropurine-2,6-dione
CID 45038534
3,7-Dimethyl-1-prop-2-ynyl-4,5-dihydropurine-2,6-dione
CID 45039084
7-Butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 71121075
1,3-Dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione
CID 129289588
7-(Iodomethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 129289619
1,3-Dimethyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 141881480
Ethane;7-ethyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 145541339
1,3,7-Tri(propan-2-yl)-4,5-dihydropurine-2,6-dione
CID 149503212

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione (CID 135044914) is 3,7-dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione is C=CCN1C(=O)C2C(N=CN2C)N(C)C1=O.
What is the InChIKey of 3,7-dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione?
The InChIKey is WSTFHEDSTAXMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h4,6-8H,1,5H2,2-3H3.
What are the key properties of 3,7-dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione?
3,7-dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione has a molecular weight of 222.25 g/mol, XLogP of -0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 135044914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).