8-(5-bromo-2-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione

C13H11BrN4O3 — CID 136863765

IUPAC8-(5-bromo-2-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-c3cc(Br)ccc3O)nc2n(C)c1=O
InChIInChI=1S/C13H11BrN4O3/c1-17-11-9(12(20)18(2)13(17)21)15-10(16-11)7-5-6(14)3-4-8(7)19/h3-5,19H,1-2H3,(H,15,16)
InChIKeyXXAAGJUWCJAAJG-UHFFFAOYSA-N
MW351.16 g/mol
LogP1.10
Rot. Bonds1

About 8-(5-bromo-2-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione

8-(5-bromo-2-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 136863765) has the molecular formula C13H11BrN4O3 and a molecular weight of 351.16 g/mol. Its IUPAC name is 8-(5-bromo-2-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(5-bromo-2-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID136863765
Molecular FormulaC13H11BrN4O3
Molecular Weight351.16 g/mol
Exact Mass350.00
IUPAC Name8-(5-bromo-2-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-c3cc(Br)ccc3O)nc2n(C)c1=O
InChIInChI=1S/C13H11BrN4O3/c1-17-11-9(12(20)18(2)13(17)21)15-10(16-11)7-5-6(14)3-4-8(7)19/h3-5,19H,1-2H3,(H,15,16)
InChIKeyXXAAGJUWCJAAJG-UHFFFAOYSA-N
XLogP1.10
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.16
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 139621134
8-[1-(4-hydroxyphenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 67959576
2-amino-8-(5-bromo-2-fluorophenyl)-1-methyl-7H-purin-6-one
CID 166385224
8-[1-(2-hydroxyphenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 67959547
8-(3,4-dihydroxyphenyl)-1-methyl-3-phenyl-7H-purine-2,6-dione
CID 135847569
1,3-dimethyl-8-(4-methyl-3-nitrosophenyl)-7H-purine-2,6-dione
CID 167483210
8-(5-acetyl-2-pyridinyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 167483244
4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride
CID 14257884
1,3-dimethyl-8-[4-[(methyldiazenyl)methyl]phenyl]-7H-purine-2,6-dione
CID 21285790
8-[1-(3-fluorophenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 67977536
8-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 42631506
1,3-dimethyl-8-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-purine-2,6-dione
CID 137105804

Frequently Asked Questions

What is the IUPAC name of 8-(5-bromo-2-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(5-bromo-2-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione (CID 136863765) is 8-(5-bromo-2-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(5-bromo-2-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(5-bromo-2-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(-c3cc(Br)ccc3O)nc2n(C)c1=O.
What is the InChIKey of 8-(5-bromo-2-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is XXAAGJUWCJAAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O3/c1-17-11-9(12(20)18(2)13(17)21)15-10(16-11)7-5-6(14)3-4-8(7)19/h3-5,19H,1-2H3,(H,15,16).
What are the key properties of 8-(5-bromo-2-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione?
8-(5-bromo-2-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 351.16 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-bromo-2-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 136863765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).