8-(3-bromophenyl)-3-ethyl-7H-purine-2,6-dione

C13H11BrN4O2 — CID 115600497

IUPAC8-(3-bromophenyl)-3-ethyl-7H-purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2[nH]c(-c3cccc(Br)c3)nc21
InChIInChI=1S/C13H11BrN4O2/c1-2-18-11-9(12(19)17-13(18)20)15-10(16-11)7-4-3-5-8(14)6-7/h3-6H,2H2,1H3,(H,15,16)(H,17,19,20)
InChIKeyFIWOPLLORHZNFZ-UHFFFAOYSA-N
MW335.16 g/mol
LogP1.86
Rot. Bonds2

About 8-(3-bromophenyl)-3-ethyl-7H-purine-2,6-dione

8-(3-bromophenyl)-3-ethyl-7H-purine-2,6-dione (PubChem CID 115600497) has the molecular formula C13H11BrN4O2 and a molecular weight of 335.16 g/mol. Its IUPAC name is 8-(3-bromophenyl)-3-ethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3-bromophenyl)-3-ethyl-7H-purine-2,6-dione
PubChem CID115600497
Molecular FormulaC13H11BrN4O2
Molecular Weight335.16 g/mol
Exact Mass334.01
IUPAC Name8-(3-bromophenyl)-3-ethyl-7H-purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2[nH]c(-c3cccc(Br)c3)nc21
InChIInChI=1S/C13H11BrN4O2/c1-2-18-11-9(12(19)17-13(18)20)15-10(16-11)7-4-3-5-8(14)6-7/h3-6H,2H2,1H3,(H,15,16)(H,17,19,20)
InChIKeyFIWOPLLORHZNFZ-UHFFFAOYSA-N
XLogP1.86
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-(3-bromo-4-methylphenyl)-3-ethyl-7H-purine-2,6-dione
CID 115877858
3-ethyl-8-(4-ethylphenyl)-7H-purine-2,6-dione
CID 115600488
3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione
CID 115925584
8-(6-chloro-3-pyridinyl)-3-ethyl-7H-purine-2,6-dione
CID 147125697
8-(2,5-dichlorophenyl)-3-ethyl-7H-purine-2,6-dione
CID 115925610
3-ethyl-8-(1,2-oxazol-3-yl)-7H-purine-2,6-dione
CID 136926833
3-ethyl-8-(4-methylthiophen-3-yl)-7H-purine-2,6-dione
CID 112568950
6-(3-bromophenyl)-3-ethyl-1H-pyrimidine-2,4-dione
CID 122239111
8-(5-chlorofuran-2-yl)-3-ethyl-7H-purine-2,6-dione
CID 106688329
8-(3-chlorophenyl)-3-methyl-7H-purine-2,6-dione
CID 112688099
6-(3-ethyl-2,6-dioxo-7H-purin-8-yl)pyridine-3-carbonitrile
CID 115925575
8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione
CID 91980635

Frequently Asked Questions

What is the IUPAC name of 8-(3-bromophenyl)-3-ethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(3-bromophenyl)-3-ethyl-7H-purine-2,6-dione (CID 115600497) is 8-(3-bromophenyl)-3-ethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(3-bromophenyl)-3-ethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(3-bromophenyl)-3-ethyl-7H-purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2[nH]c(-c3cccc(Br)c3)nc21.
What is the InChIKey of 8-(3-bromophenyl)-3-ethyl-7H-purine-2,6-dione?
The InChIKey is FIWOPLLORHZNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O2/c1-2-18-11-9(12(19)17-13(18)20)15-10(16-11)7-4-3-5-8(14)6-7/h3-6H,2H2,1H3,(H,15,16)(H,17,19,20).
What are the key properties of 8-(3-bromophenyl)-3-ethyl-7H-purine-2,6-dione?
8-(3-bromophenyl)-3-ethyl-7H-purine-2,6-dione has a molecular weight of 335.16 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromophenyl)-3-ethyl-7H-purine-2,6-dione is sourced from PubChem (CID 115600497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).