8-bromo-3-(2-methylpropyl)-7H-purine-2,6-dione

C9H11BrN4O2 — CID 82465354

IUPAC8-bromo-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCC(C)Cn1c(=O)[nH]c(=O)c2[nH]c(Br)nc21
InChIInChI=1S/C9H11BrN4O2/c1-4(2)3-14-6-5(11-8(10)12-6)7(15)13-9(14)16/h4H,3H2,1-2H3,(H,11,12)(H,13,15,16)
InChIKeyQBVRXAKAFKIFRJ-UHFFFAOYSA-N
MW287.12 g/mol
LogP0.83
Rot. Bonds2

About 8-bromo-3-(2-methylpropyl)-7H-purine-2,6-dione

8-bromo-3-(2-methylpropyl)-7H-purine-2,6-dione (PubChem CID 82465354) has the molecular formula C9H11BrN4O2 and a molecular weight of 287.12 g/mol. Its IUPAC name is 8-bromo-3-(2-methylpropyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-3-(2-methylpropyl)-7H-purine-2,6-dione
PubChem CID82465354
Molecular FormulaC9H11BrN4O2
Molecular Weight287.12 g/mol
Exact Mass286.01
IUPAC Name8-bromo-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCC(C)Cn1c(=O)[nH]c(=O)c2[nH]c(Br)nc21
InChIInChI=1S/C9H11BrN4O2/c1-4(2)3-14-6-5(11-8(10)12-6)7(15)13-9(14)16/h4H,3H2,1-2H3,(H,11,12)(H,13,15,16)
InChIKeyQBVRXAKAFKIFRJ-UHFFFAOYSA-N
XLogP0.83
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.12
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 13224548
8-(3-hydroxypropylamino)-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 82465364
8-(1-aminoethyl)-3-propyl-7H-purine-2,6-dione
CID 82465287
6-amino-5-bromo-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 2432599
8-bromo-9-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 70148556
8-(1-cyclopropylethyl)-3-propyl-7H-purine-2,6-dione
CID 112568895
1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylic acid
CID 63772750
8-(1-chloroethyl)-7-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 102549471
3-ethyl-8-hydrazinyl-7H-purine-2,6-dione
CID 82465284
6-(aminomethyl)-1-(2-methylpropyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 63773438
3-ethyl-8-(2-methylbutan-2-yl)-7H-purine-2,6-dione
CID 112568931
3-ethyl-8-(2-hydroxypropan-2-yl)-7H-purine-2,6-dione
CID 112568946

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-(2-methylpropyl)-7H-purine-2,6-dione?
The IUPAC name of 8-bromo-3-(2-methylpropyl)-7H-purine-2,6-dione (CID 82465354) is 8-bromo-3-(2-methylpropyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-bromo-3-(2-methylpropyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-bromo-3-(2-methylpropyl)-7H-purine-2,6-dione is CC(C)Cn1c(=O)[nH]c(=O)c2[nH]c(Br)nc21.
What is the InChIKey of 8-bromo-3-(2-methylpropyl)-7H-purine-2,6-dione?
The InChIKey is QBVRXAKAFKIFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4O2/c1-4(2)3-14-6-5(11-8(10)12-6)7(15)13-9(14)16/h4H,3H2,1-2H3,(H,11,12)(H,13,15,16).
What are the key properties of 8-bromo-3-(2-methylpropyl)-7H-purine-2,6-dione?
8-bromo-3-(2-methylpropyl)-7H-purine-2,6-dione has a molecular weight of 287.12 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-(2-methylpropyl)-7H-purine-2,6-dione is sourced from PubChem (CID 82465354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).