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

C10H12N4O2 — CID 45039084

IUPAC3,7-dimethyl-1-prop-2-ynyl-4,5-dihydropurine-2,6-dione
SMILESC#CCN1C(=O)C2C(N=CN2C)N(C)C1=O
InChIInChI=1S/C10H12N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h1,6-8H,5H2,2-3H3
InChIKeyPKMZQGGWTQSYNR-UHFFFAOYSA-N
MW220.23 g/mol
LogP-0.82
Rot. Bonds1

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

3,7-dimethyl-1-prop-2-ynyl-4,5-dihydropurine-2,6-dione (PubChem CID 45039084) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3,7-dimethyl-1-prop-2-ynyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-prop-2-ynyl-4,5-dihydropurine-2,6-dione
PubChem CID45039084
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name3,7-dimethyl-1-prop-2-ynyl-4,5-dihydropurine-2,6-dione
SMILESC#CCN1C(=O)C2C(N=CN2C)N(C)C1=O
InChIInChI=1S/C10H12N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h1,6-8H,5H2,2-3H3
InChIKeyPKMZQGGWTQSYNR-UHFFFAOYSA-N
XLogP-0.82
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-prop-2-ynyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-prop-2-ynyl-4,5-dihydropurine-2,6-dione (CID 45039084) is 3,7-dimethyl-1-prop-2-ynyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-prop-2-ynyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-prop-2-ynyl-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-ynyl-4,5-dihydropurine-2,6-dione?
The InChIKey is PKMZQGGWTQSYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h1,6-8H,5H2,2-3H3.
What are the key properties of 3,7-dimethyl-1-prop-2-ynyl-4,5-dihydropurine-2,6-dione?
3,7-dimethyl-1-prop-2-ynyl-4,5-dihydropurine-2,6-dione has a molecular weight of 220.23 g/mol, XLogP of -0.82, 1 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-ynyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 45039084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).