5-bromo-1-propyl-4,7-dihydro-3H-purine-2,6-dione

C8H11BrN4O2 — CID 67850107

IUPAC5-bromo-1-propyl-4,7-dihydro-3H-purine-2,6-dione
SMILESCCCN1C(=O)NC2N=CNC2(Br)C1=O
InChIInChI=1S/C8H11BrN4O2/c1-2-3-13-6(14)8(9)5(10-4-11-8)12-7(13)15/h4-5H,2-3H2,1H3,(H,10,11)(H,12,15)
InChIKeyVXMQKAZWIXFZEW-UHFFFAOYSA-N
MW275.11 g/mol
LogP-0.00
Rot. Bonds2

About 5-bromo-1-propyl-4,7-dihydro-3H-purine-2,6-dione

5-bromo-1-propyl-4,7-dihydro-3H-purine-2,6-dione (PubChem CID 67850107) has the molecular formula C8H11BrN4O2 and a molecular weight of 275.11 g/mol. Its IUPAC name is 5-bromo-1-propyl-4,7-dihydro-3H-purine-2,6-dione.

Molecular Properties

Compound Name5-bromo-1-propyl-4,7-dihydro-3H-purine-2,6-dione
PubChem CID67850107
Molecular FormulaC8H11BrN4O2
Molecular Weight275.11 g/mol
Exact Mass274.01
IUPAC Name5-bromo-1-propyl-4,7-dihydro-3H-purine-2,6-dione
SMILESCCCN1C(=O)NC2N=CNC2(Br)C1=O
InChIInChI=1S/C8H11BrN4O2/c1-2-3-13-6(14)8(9)5(10-4-11-8)12-7(13)15/h4-5H,2-3H2,1H3,(H,10,11)(H,12,15)
InChIKeyVXMQKAZWIXFZEW-UHFFFAOYSA-N
XLogP-0.00
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.11
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-propyl-4,7-dihydro-3H-purine-2,6-dione?
The IUPAC name of 5-bromo-1-propyl-4,7-dihydro-3H-purine-2,6-dione (CID 67850107) is 5-bromo-1-propyl-4,7-dihydro-3H-purine-2,6-dione.
What is the SMILES notation for 5-bromo-1-propyl-4,7-dihydro-3H-purine-2,6-dione?
The canonical SMILES for 5-bromo-1-propyl-4,7-dihydro-3H-purine-2,6-dione is CCCN1C(=O)NC2N=CNC2(Br)C1=O.
What is the InChIKey of 5-bromo-1-propyl-4,7-dihydro-3H-purine-2,6-dione?
The InChIKey is VXMQKAZWIXFZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN4O2/c1-2-3-13-6(14)8(9)5(10-4-11-8)12-7(13)15/h4-5H,2-3H2,1H3,(H,10,11)(H,12,15).
What are the key properties of 5-bromo-1-propyl-4,7-dihydro-3H-purine-2,6-dione?
5-bromo-1-propyl-4,7-dihydro-3H-purine-2,6-dione has a molecular weight of 275.11 g/mol, XLogP of -0.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-propyl-4,7-dihydro-3H-purine-2,6-dione is sourced from PubChem (CID 67850107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).