8-bromo-1,3-dimethyl-9-(3-methylbutyl)purine-2,6-dione

C12H17BrN4O2 — CID 38837894

IUPAC8-bromo-1,3-dimethyl-9-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(Br)nc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C12H17BrN4O2/c1-7(2)5-6-17-9-8(14-11(17)13)10(18)16(4)12(19)15(9)3/h7H,5-6H2,1-4H3
InChIKeyRBSVLDJGAJKZGA-UHFFFAOYSA-N
MW329.20 g/mol
LogP1.24
Rot. Bonds3

About 8-bromo-1,3-dimethyl-9-(3-methylbutyl)purine-2,6-dione

8-bromo-1,3-dimethyl-9-(3-methylbutyl)purine-2,6-dione (PubChem CID 38837894) has the molecular formula C12H17BrN4O2 and a molecular weight of 329.20 g/mol. Its IUPAC name is 8-bromo-1,3-dimethyl-9-(3-methylbutyl)purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-1,3-dimethyl-9-(3-methylbutyl)purine-2,6-dione
PubChem CID38837894
Molecular FormulaC12H17BrN4O2
Molecular Weight329.20 g/mol
Exact Mass328.05
IUPAC Name8-bromo-1,3-dimethyl-9-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(Br)nc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C12H17BrN4O2/c1-7(2)5-6-17-9-8(14-11(17)13)10(18)16(4)12(19)15(9)3/h7H,5-6H2,1-4H3
InChIKeyRBSVLDJGAJKZGA-UHFFFAOYSA-N
XLogP1.24
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 111126928
8-bromo-1,3-dimethyl-9-propan-2-ylpurine-2,6-dione
CID 82463734
8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione
CID 24685573
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 51190516
8-bromo-9-[(2,2-dichlorocyclopropyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 16617272
8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 39533757
8-bromo-9-[(5-bromo-2-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 27954450
8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione
CID 82463686
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 46810503
8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 3239845
1,3-dimethyl-8-(methylamino)-9-propylpurine-2,6-dione
CID 82463756
8-(aminomethyl)-9-ethyl-1,3-dimethylpurine-2,6-dione
CID 82463698

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,3-dimethyl-9-(3-methylbutyl)purine-2,6-dione?
The IUPAC name of 8-bromo-1,3-dimethyl-9-(3-methylbutyl)purine-2,6-dione (CID 38837894) is 8-bromo-1,3-dimethyl-9-(3-methylbutyl)purine-2,6-dione.
What is the SMILES notation for 8-bromo-1,3-dimethyl-9-(3-methylbutyl)purine-2,6-dione?
The canonical SMILES for 8-bromo-1,3-dimethyl-9-(3-methylbutyl)purine-2,6-dione is CC(C)CCn1c(Br)nc2c(=O)n(C)c(=O)n(C)c21.
What is the InChIKey of 8-bromo-1,3-dimethyl-9-(3-methylbutyl)purine-2,6-dione?
The InChIKey is RBSVLDJGAJKZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2/c1-7(2)5-6-17-9-8(14-11(17)13)10(18)16(4)12(19)15(9)3/h7H,5-6H2,1-4H3.
What are the key properties of 8-bromo-1,3-dimethyl-9-(3-methylbutyl)purine-2,6-dione?
8-bromo-1,3-dimethyl-9-(3-methylbutyl)purine-2,6-dione has a molecular weight of 329.20 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,3-dimethyl-9-(3-methylbutyl)purine-2,6-dione is sourced from PubChem (CID 38837894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).