7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione

C11H15BrN4O2 — CID 21320137

IUPAC7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
SMILESCC(Br)CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H15BrN4O2/c1-7(12)4-5-16-6-13-9-8(16)10(17)15(3)11(18)14(9)2/h6-7H,4-5H2,1-3H3
InChIKeyBHYYHAKNMOXHES-UHFFFAOYSA-N
MW315.17 g/mol
LogP0.61
Rot. Bonds3

About 7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione

7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 21320137) has the molecular formula C11H15BrN4O2 and a molecular weight of 315.17 g/mol. Its IUPAC name is 7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
PubChem CID21320137
Molecular FormulaC11H15BrN4O2
Molecular Weight315.17 g/mol
Exact Mass314.04
IUPAC Name7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
SMILESCC(Br)CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H15BrN4O2/c1-7(12)4-5-16-6-13-9-8(16)10(17)15(3)11(18)14(9)2/h6-7H,4-5H2,1-3H3
InChIKeyBHYYHAKNMOXHES-UHFFFAOYSA-N
XLogP0.61
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 28328
7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide
CID 110175939
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-propan-2-ylpropanimidamide
CID 3294503

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione (CID 21320137) is 7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione is CC(Br)CCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is BHYYHAKNMOXHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O2/c1-7(12)4-5-16-6-13-9-8(16)10(17)15(3)11(18)14(9)2/h6-7H,4-5H2,1-3H3.
What are the key properties of 7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione?
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 315.17 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 21320137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).