8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione

C12H17BrN4O2 — CID 90440976

IUPAC8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(Br)n2CC)n(C)c1=O
InChIInChI=1S/C12H17BrN4O2/c1-4-6-7-17-10(18)8-9(15(3)12(17)19)14-11(13)16(8)5-2/h4-7H2,1-3H3
InChIKeyHZEBIXCAOWWSKH-UHFFFAOYSA-N
MW329.20 g/mol
LogP1.48
Rot. Bonds4

About 8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione

8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione (PubChem CID 90440976) has the molecular formula C12H17BrN4O2 and a molecular weight of 329.20 g/mol. Its IUPAC name is 8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
PubChem CID90440976
Molecular FormulaC12H17BrN4O2
Molecular Weight329.20 g/mol
Exact Mass328.05
IUPAC Name8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(Br)n2CC)n(C)c1=O
InChIInChI=1S/C12H17BrN4O2/c1-4-6-7-17-10(18)8-9(15(3)12(17)19)14-11(13)16(8)5-2/h4-7H2,1-3H3
InChIKeyHZEBIXCAOWWSKH-UHFFFAOYSA-N
XLogP1.48
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 90440986
8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione;8-bromo-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;6-bromo-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;iodoethane
CID 161068132
8-bromo-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-enylpurine-2,6-dione
CID 57498874
8-bromo-7-(3-chloropropyl)-1,3-dipropylpurine-2,6-dione
CID 91054825
8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione
CID 2775881
8-[3-[1-(3-aminopropyl)-8-bromo-3-methyl-2,6-dioxopurin-7-yl]propylsulfanyl]-1,3-dimethyl-7-pentylpurine-2,6-dione;hydrochloride
CID 126522488
8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione
CID 7164468
8-amino-1,7-diethyl-3-methylpurine-2,6-dione
CID 82464399
1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione
CID 67170826
8-bromo-7-[(2R)-2-bromobutyl]-1,3-dimethylpurine-2,6-dione
CID 7021213

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione (CID 90440976) is 8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione is CCCCn1c(=O)c2c(nc(Br)n2CC)n(C)c1=O.
What is the InChIKey of 8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione?
The InChIKey is HZEBIXCAOWWSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2/c1-4-6-7-17-10(18)8-9(15(3)12(17)19)14-11(13)16(8)5-2/h4-7H2,1-3H3.
What are the key properties of 8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione?
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione has a molecular weight of 329.20 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 90440976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).