8-bromo-3-methyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione

C15H17BrN4O3 — CID 73452748

IUPAC8-bromo-3-methyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(Br)N2CCCOc1ccccc1
InChIInChI=1S/C15H17BrN4O3/c1-19-12-11(13(21)18-15(19)22)20(14(16)17-12)8-5-9-23-10-6-3-2-4-7-10/h2-4,6-7,11-12H,5,8-9H2,1H3,(H,18,21,22)
InChIKeyXOOICRGTOQRTQF-UHFFFAOYSA-N
MW381.23 g/mol
LogP1.40
Rot. Bonds5

About 8-bromo-3-methyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione

8-bromo-3-methyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione (PubChem CID 73452748) has the molecular formula C15H17BrN4O3 and a molecular weight of 381.23 g/mol. Its IUPAC name is 8-bromo-3-methyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-3-methyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione
PubChem CID73452748
Molecular FormulaC15H17BrN4O3
Molecular Weight381.23 g/mol
Exact Mass380.05
IUPAC Name8-bromo-3-methyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(Br)N2CCCOc1ccccc1
InChIInChI=1S/C15H17BrN4O3/c1-19-12-11(13(21)18-15(19)22)20(14(16)17-12)8-5-9-23-10-6-3-2-4-7-10/h2-4,6-7,11-12H,5,8-9H2,1H3,(H,18,21,22)
InChIKeyXOOICRGTOQRTQF-UHFFFAOYSA-N
XLogP1.40
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-bromo-3-methyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione (CID 73452748) is 8-bromo-3-methyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-bromo-3-methyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-bromo-3-methyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(Br)N2CCCOc1ccccc1.
What is the InChIKey of 8-bromo-3-methyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is XOOICRGTOQRTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O3/c1-19-12-11(13(21)18-15(19)22)20(14(16)17-12)8-5-9-23-10-6-3-2-4-7-10/h2-4,6-7,11-12H,5,8-9H2,1H3,(H,18,21,22).
What are the key properties of 8-bromo-3-methyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione?
8-bromo-3-methyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 381.23 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73452748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).