8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione

C10H13BrN4O2 — CID 13224548

IUPAC8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(Br)nc21
InChIInChI=1S/C10H13BrN4O2/c1-5(2)4-15-7-6(12-9(11)13-7)8(16)14(3)10(15)17/h5H,4H2,1-3H3,(H,12,13)
InChIKeyJCAIYNMCEMWPAD-UHFFFAOYSA-N
MW301.14 g/mol
LogP0.84
Rot. Bonds2

About 8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione

8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione (PubChem CID 13224548) has the molecular formula C10H13BrN4O2 and a molecular weight of 301.14 g/mol. Its IUPAC name is 8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
PubChem CID13224548
Molecular FormulaC10H13BrN4O2
Molecular Weight301.14 g/mol
Exact Mass300.02
IUPAC Name8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(Br)nc21
InChIInChI=1S/C10H13BrN4O2/c1-5(2)4-15-7-6(12-9(11)13-7)8(16)14(3)10(15)17/h5H,4H2,1-3H3,(H,12,13)
InChIKeyJCAIYNMCEMWPAD-UHFFFAOYSA-N
XLogP0.84
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione with MolForge

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Related Compounds

sodium;hydride;8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 173252917
8-bromo-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 82465354
methanamine;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 70150646
8-deuterio-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 90843454
8-ethyl-1-(2-hydroxyethyl)-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 19003755
(E)-3-[4-[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid
CID 6447879
8-[chloro-(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;hydrochloride
CID 22226509
8-(dicyclopropylmethyl)-1-(111C)methyl-3-propyl-7H-purine-2,6-dione
CID 5461877
1,7-dimethyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione
CID 82464966
8-[1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 3056912
8-amino-3-butyl-1-methyl-7H-purine-2,6-dione
CID 82464669
8-[(1-chloro-6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 10226332

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The IUPAC name of 8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione (CID 13224548) is 8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(Br)nc21.
What is the InChIKey of 8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The InChIKey is JCAIYNMCEMWPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O2/c1-5(2)4-15-7-6(12-9(11)13-7)8(16)14(3)10(15)17/h5H,4H2,1-3H3,(H,12,13).
What are the key properties of 8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione has a molecular weight of 301.14 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione is sourced from PubChem (CID 13224548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).