8-bromo-7-butyl-3-methyl-4,5-dihydropurine-2,6-dione

C10H15BrN4O2 — CID 44508178

IUPAC8-bromo-7-butyl-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCN1C(Br)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C10H15BrN4O2/c1-3-4-5-15-6-7(12-9(15)11)14(2)10(17)13-8(6)16/h6-7H,3-5H2,1-2H3,(H,13,16,17)
InChIKeyRCEVIQFGAKKNAA-UHFFFAOYSA-N
MW303.16 g/mol
LogP0.73
Rot. Bonds3

About 8-bromo-7-butyl-3-methyl-4,5-dihydropurine-2,6-dione

8-bromo-7-butyl-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 44508178) has the molecular formula C10H15BrN4O2 and a molecular weight of 303.16 g/mol. Its IUPAC name is 8-bromo-7-butyl-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-butyl-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID44508178
Molecular FormulaC10H15BrN4O2
Molecular Weight303.16 g/mol
Exact Mass302.04
IUPAC Name8-bromo-7-butyl-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCN1C(Br)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C10H15BrN4O2/c1-3-4-5-15-6-7(12-9(15)11)14(2)10(17)13-8(6)16/h6-7H,3-5H2,1-2H3,(H,13,16,17)
InChIKeyRCEVIQFGAKKNAA-UHFFFAOYSA-N
XLogP0.73
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
1,3,4,5-Tetrahydropurine-2,6-dione
CID 9855531
1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
1,3,7-Trimethylxanthine, TMS
CID 427849
1-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613
1,5-Dimethylxanthine
CID 150760661
(4R,5R)-3,4,5,7-tetrahydropurine-2,6-dione
CID 3086084
1,3,9-trimethyl-6,7,8,9,10,11a-hexahydro-4aH-purino[7,8-a][1,3]diazepine-2,4-dione
CID 357305
8-Bromo-1,3-dimethyl-7-(2-oxopropyl)-1,3,4,5,7-pentahydropurine-2,6-dione
CID 3591427
1,3,7-Trimethyl-4,5-dihydropurine-2,6-dione;hydroiodide
CID 24196460
1H-Purine-2,6-dione, 3,4,5,9-tetrahydro-1,3-dimethyl-
CID 3052767
3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylpropanamide
CID 10729747

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-butyl-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-bromo-7-butyl-3-methyl-4,5-dihydropurine-2,6-dione (CID 44508178) is 8-bromo-7-butyl-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-butyl-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-bromo-7-butyl-3-methyl-4,5-dihydropurine-2,6-dione is CCCCN1C(Br)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-bromo-7-butyl-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is RCEVIQFGAKKNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN4O2/c1-3-4-5-15-6-7(12-9(15)11)14(2)10(17)13-8(6)16/h6-7H,3-5H2,1-2H3,(H,13,16,17).
What are the key properties of 8-bromo-7-butyl-3-methyl-4,5-dihydropurine-2,6-dione?
8-bromo-7-butyl-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 303.16 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-butyl-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 44508178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).