8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C14H11BrCl2N4O2 — CID 39533757

IUPAC8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2nc(Br)n(Cc3c(Cl)cccc3Cl)c2n(C)c1=O
InChIInChI=1S/C14H11BrCl2N4O2/c1-19-11-10(12(22)20(2)14(19)23)18-13(15)21(11)6-7-8(16)4-3-5-9(7)17/h3-5H,6H2,1-2H3
InChIKeyIUXINMPDFAKHFN-UHFFFAOYSA-N
MW418.08 g/mol
LogP2.55
Rot. Bonds2

About 8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 39533757) has the molecular formula C14H11BrCl2N4O2 and a molecular weight of 418.08 g/mol. Its IUPAC name is 8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID39533757
Molecular FormulaC14H11BrCl2N4O2
Molecular Weight418.08 g/mol
Exact Mass415.94
IUPAC Name8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2nc(Br)n(Cc3c(Cl)cccc3Cl)c2n(C)c1=O
InChIInChI=1S/C14H11BrCl2N4O2/c1-19-11-10(12(22)20(2)14(19)23)18-13(15)21(11)6-7-8(16)4-3-5-9(7)17/h3-5H,6H2,1-2H3
InChIKeyIUXINMPDFAKHFN-UHFFFAOYSA-N
XLogP2.55
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.08
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-nitropurine-2,6-dione
CID 8522662
8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione
CID 24685573
8-bromo-9-[(5-bromo-2-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 27954450
8-bromo-1,3-dimethyl-9-(3-methylbutyl)purine-2,6-dione
CID 38837894
8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 111126928
8-bromo-9-[(2,2-dichlorocyclopropyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 16617272
8-bromo-9-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 30807919
7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
CID 3396011
8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 23527127
8-bromo-1,3-dimethyl-9-propan-2-ylpurine-2,6-dione
CID 82463734
7-[(2,6-dichlorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione
CID 3544740
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 51190516

Frequently Asked Questions

What is the IUPAC name of 8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 39533757) is 8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2nc(Br)n(Cc3c(Cl)cccc3Cl)c2n(C)c1=O.
What is the InChIKey of 8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is IUXINMPDFAKHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl2N4O2/c1-19-11-10(12(22)20(2)14(19)23)18-13(15)21(11)6-7-8(16)4-3-5-9(7)17/h3-5H,6H2,1-2H3.
What are the key properties of 8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 418.08 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 39533757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).