8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione

C11H14BrClN4O2 — CID 3097609

IUPAC8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCCCCl
InChIInChI=1S/C11H14BrClN4O2/c1-16-8-7(9(18)15-11(16)19)17(10(12)14-8)6-4-2-3-5-13/h2-6H2,1H3,(H,15,18,19)
InChIKeyYFALWFZAVDYRMG-UHFFFAOYSA-N
MW349.62 g/mol
LogP1.59
Rot. Bonds5

About 8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione

8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione (PubChem CID 3097609) has the molecular formula C11H14BrClN4O2 and a molecular weight of 349.62 g/mol. Its IUPAC name is 8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione
PubChem CID3097609
Molecular FormulaC11H14BrClN4O2
Molecular Weight349.62 g/mol
Exact Mass348.00
IUPAC Name8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCCCCl
InChIInChI=1S/C11H14BrClN4O2/c1-16-8-7(9(18)15-11(16)19)17(10(12)14-8)6-4-2-3-5-13/h2-6H2,1H3,(H,15,18,19)
InChIKeyYFALWFZAVDYRMG-UHFFFAOYSA-N
XLogP1.59
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.62
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357
8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
CID 16810382
8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione
CID 3113208
8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methylpurine-2,6-dione
CID 4897575
8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione
CID 3120017
7-[3-(1H-benzimidazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione
CID 3120030
azepan-1-ium;3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid
CID 126957435
8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione
CID 2775881
pentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate
CID 3093805
8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl-methylazanium
CID 164781924
2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl carbamimidothioate
CID 1396558

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione (CID 3097609) is 8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCCCCl.
What is the InChIKey of 8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione?
The InChIKey is YFALWFZAVDYRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN4O2/c1-16-8-7(9(18)15-11(16)19)17(10(12)14-8)6-4-2-3-5-13/h2-6H2,1H3,(H,15,18,19).
What are the key properties of 8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione?
8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione has a molecular weight of 349.62 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3097609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).