8-bromo-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione

C16H19BrN4O3 — CID 73328554

IUPAC8-bromo-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(Br)N2CCCOc2ccccc2)N(C)C1=O
InChIInChI=1S/C16H19BrN4O3/c1-19-13-12(14(22)20(2)16(19)23)21(15(17)18-13)9-6-10-24-11-7-4-3-5-8-11/h3-5,7-8,12-13H,6,9-10H2,1-2H3
InChIKeyYBXTUVSHDZJLOO-UHFFFAOYSA-N
MW395.26 g/mol
LogP1.74
Rot. Bonds5

About 8-bromo-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione

8-bromo-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione (PubChem CID 73328554) has the molecular formula C16H19BrN4O3 and a molecular weight of 395.26 g/mol. Its IUPAC name is 8-bromo-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione
PubChem CID73328554
Molecular FormulaC16H19BrN4O3
Molecular Weight395.26 g/mol
Exact Mass394.06
IUPAC Name8-bromo-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(Br)N2CCCOc2ccccc2)N(C)C1=O
InChIInChI=1S/C16H19BrN4O3/c1-19-13-12(14(22)20(2)16(19)23)21(15(17)18-13)9-6-10-24-11-7-4-3-5-8-11/h3-5,7-8,12-13H,6,9-10H2,1-2H3
InChIKeyYBXTUVSHDZJLOO-UHFFFAOYSA-N
XLogP1.74
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 51.74
H-Bond Donors ≤ 50
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-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-bromo-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione (CID 73328554) is 8-bromo-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-bromo-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-bromo-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione is CN1C(=O)C2C(N=C(Br)N2CCCOc2ccccc2)N(C)C1=O.
What is the InChIKey of 8-bromo-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is YBXTUVSHDZJLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O3/c1-19-13-12(14(22)20(2)16(19)23)21(15(17)18-13)9-6-10-24-11-7-4-3-5-8-11/h3-5,7-8,12-13H,6,9-10H2,1-2H3.
What are the key properties of 8-bromo-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione?
8-bromo-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 395.26 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73328554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).