8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione

C13H10Br2N4O2 — CID 989209

IUPAC8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1cccc(Br)c1
InChIInChI=1S/C13H10Br2N4O2/c1-18-10-9(11(20)17-13(18)21)19(12(15)16-10)6-7-3-2-4-8(14)5-7/h2-5H,6H2,1H3,(H,17,20,21)
InChIKeyJSRQIJNZZJBWAL-UHFFFAOYSA-N
MW414.06 g/mol
LogP2.00
Rot. Bonds2

About 8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione

8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 989209) has the molecular formula C13H10Br2N4O2 and a molecular weight of 414.06 g/mol. Its IUPAC name is 8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione
PubChem CID989209
Molecular FormulaC13H10Br2N4O2
Molecular Weight414.06 g/mol
Exact Mass411.92
IUPAC Name8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1cccc(Br)c1
InChIInChI=1S/C13H10Br2N4O2/c1-18-10-9(11(20)17-13(18)21)19(12(15)16-10)6-7-3-2-4-8(14)5-7/h2-5H,6H2,1H3,(H,17,20,21)
InChIKeyJSRQIJNZZJBWAL-UHFFFAOYSA-N
XLogP2.00
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.06
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958478
7-[(3-bromophenyl)methyl]-8-[(2R)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 1049689
3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid
CID 985651
7-[(3-bromophenyl)methyl]-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3834288
8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
CID 1108706
ethyl (2R)-2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 985639
8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
8-amino-7-[(3-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66485201
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357
8-bromo-7-[(2-fluoro-4-methylphenyl)methyl]-3-methylpurine-2,6-dione
CID 155654778
7-[(3-bromophenyl)methyl]-3-methyl-8-[(2Z)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione
CID 6173814
8-[benzyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983208

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione (CID 989209) is 8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1cccc(Br)c1.
What is the InChIKey of 8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is JSRQIJNZZJBWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N4O2/c1-18-10-9(11(20)17-13(18)21)19(12(15)16-10)6-7-3-2-4-8(14)5-7/h2-5H,6H2,1H3,(H,17,20,21).
What are the key properties of 8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione?
8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 414.06 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 989209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).