8-(bromomethyl)-1-ethyl-3-methyl-7H-purine-2,6-dione

C9H11BrN4O2 — CID 82465244

IUPAC8-(bromomethyl)-1-ethyl-3-methyl-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(CBr)nc2n(C)c1=O
InChIInChI=1S/C9H11BrN4O2/c1-3-14-8(15)6-7(13(2)9(14)16)12-5(4-10)11-6/h3-4H2,1-2H3,(H,11,12)
InChIKeyIJPTYTNUIZNBQE-UHFFFAOYSA-N
MW287.12 g/mol
LogP0.34
Rot. Bonds2

About 8-(bromomethyl)-1-ethyl-3-methyl-7H-purine-2,6-dione

8-(bromomethyl)-1-ethyl-3-methyl-7H-purine-2,6-dione (PubChem CID 82465244) has the molecular formula C9H11BrN4O2 and a molecular weight of 287.12 g/mol. Its IUPAC name is 8-(bromomethyl)-1-ethyl-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(bromomethyl)-1-ethyl-3-methyl-7H-purine-2,6-dione
PubChem CID82465244
Molecular FormulaC9H11BrN4O2
Molecular Weight287.12 g/mol
Exact Mass286.01
IUPAC Name8-(bromomethyl)-1-ethyl-3-methyl-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(CBr)nc2n(C)c1=O
InChIInChI=1S/C9H11BrN4O2/c1-3-14-8(15)6-7(13(2)9(14)16)12-5(4-10)11-6/h3-4H2,1-2H3,(H,11,12)
InChIKeyIJPTYTNUIZNBQE-UHFFFAOYSA-N
XLogP0.34
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.12
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-8-(2-hydroxyethylamino)-3-methyl-7H-purine-2,6-dione
CID 82465250
1-[(5R)-5-(dimethylamino)hexyl]-8-ethyl-3-methyl-7H-purine-2,6-dione
CID 71083227
8-(chloromethyl)-1-ethyl-3-(3-methoxypropyl)-7H-purine-2,6-dione
CID 82465125
8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione
CID 54426005
8-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methyl-7H-purine-2,6-dione
CID 139612140
1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione
CID 90447937
8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 20704989
1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione
CID 118982062
8-[1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 3056912
1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione
CID 67170826
8-amino-1,7-diethyl-3-methylpurine-2,6-dione
CID 82464399
2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid
CID 82464681

Frequently Asked Questions

What is the IUPAC name of 8-(bromomethyl)-1-ethyl-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-(bromomethyl)-1-ethyl-3-methyl-7H-purine-2,6-dione (CID 82465244) is 8-(bromomethyl)-1-ethyl-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(bromomethyl)-1-ethyl-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(bromomethyl)-1-ethyl-3-methyl-7H-purine-2,6-dione is CCn1c(=O)c2[nH]c(CBr)nc2n(C)c1=O.
What is the InChIKey of 8-(bromomethyl)-1-ethyl-3-methyl-7H-purine-2,6-dione?
The InChIKey is IJPTYTNUIZNBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4O2/c1-3-14-8(15)6-7(13(2)9(14)16)12-5(4-10)11-6/h3-4H2,1-2H3,(H,11,12).
What are the key properties of 8-(bromomethyl)-1-ethyl-3-methyl-7H-purine-2,6-dione?
8-(bromomethyl)-1-ethyl-3-methyl-7H-purine-2,6-dione has a molecular weight of 287.12 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(bromomethyl)-1-ethyl-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 82465244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).