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

C15H22N4O2 — CID 91467255

IUPAC1,3-dimethyl-7-(3-methylhept-5-ynyl)-4,5-dihydropurine-2,6-dione
SMILESCC#CCC(C)CCN1C=NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C15H22N4O2/c1-5-6-7-11(2)8-9-19-10-16-13-12(19)14(20)18(4)15(21)17(13)3/h10-13H,7-9H2,1-4H3
InChIKeySIIYXPKWNZUSEQ-UHFFFAOYSA-N
MW290.37 g/mol
LogP0.99
Rot. Bonds4

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

1,3-dimethyl-7-(3-methylhept-5-ynyl)-4,5-dihydropurine-2,6-dione (PubChem CID 91467255) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 1,3-dimethyl-7-(3-methylhept-5-ynyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(3-methylhept-5-ynyl)-4,5-dihydropurine-2,6-dione
PubChem CID91467255
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name1,3-dimethyl-7-(3-methylhept-5-ynyl)-4,5-dihydropurine-2,6-dione
SMILESCC#CCC(C)CCN1C=NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C15H22N4O2/c1-5-6-7-11(2)8-9-19-10-16-13-12(19)14(20)18(4)15(21)17(13)3/h10-13H,7-9H2,1-4H3
InChIKeySIIYXPKWNZUSEQ-UHFFFAOYSA-N
XLogP0.99
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-7-(3-methylhept-5-ynyl)-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

1-(5-Fluorohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 118505248
1,3-Dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione
CID 20593838
3,7-Dimethyl-1-prop-2-ynyl-4,5-dihydropurine-2,6-dione
CID 45039084
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
1,3-Dimethyl-7-(3-methylpentyl)-4,5-dihydropurine-2,6-dione
CID 91531086
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
1-Hexyl-3,7-dimethyl-1,3,4,5,7-pentahydropurine-2,6-dione
CID 3540737
(4S,5S)-1-hexyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 28167203
(4S,5R)-1-hexyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 28167204

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(3-methylhept-5-ynyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(3-methylhept-5-ynyl)-4,5-dihydropurine-2,6-dione (CID 91467255) is 1,3-dimethyl-7-(3-methylhept-5-ynyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(3-methylhept-5-ynyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(3-methylhept-5-ynyl)-4,5-dihydropurine-2,6-dione is CC#CCC(C)CCN1C=NC2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1,3-dimethyl-7-(3-methylhept-5-ynyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is SIIYXPKWNZUSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-5-6-7-11(2)8-9-19-10-16-13-12(19)14(20)18(4)15(21)17(13)3/h10-13H,7-9H2,1-4H3.
What are the key properties of 1,3-dimethyl-7-(3-methylhept-5-ynyl)-4,5-dihydropurine-2,6-dione?
1,3-dimethyl-7-(3-methylhept-5-ynyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 290.37 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-methylhept-5-ynyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 91467255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).