2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(1-methoxypropan-2-yl)acetamide

C13H18BrN5O4 — CID 51190516

IUPAC2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(1-methoxypropan-2-yl)acetamide
SMILESCOCC(C)NC(=O)Cn1c(Br)nc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C13H18BrN5O4/c1-7(6-23-4)15-8(20)5-19-10-9(16-12(19)14)11(21)18(3)13(22)17(10)2/h7H,5-6H2,1-4H3,(H,15,20)
InChIKeyAUXZEFLGXXEARM-UHFFFAOYSA-N
MW388.22 g/mol
LogP-0.65
Rot. Bonds5

About 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(1-methoxypropan-2-yl)acetamide

2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(1-methoxypropan-2-yl)acetamide (PubChem CID 51190516) has the molecular formula C13H18BrN5O4 and a molecular weight of 388.22 g/mol. Its IUPAC name is 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(1-methoxypropan-2-yl)acetamide.

Molecular Properties

Compound Name2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(1-methoxypropan-2-yl)acetamide
PubChem CID51190516
Molecular FormulaC13H18BrN5O4
Molecular Weight388.22 g/mol
Exact Mass387.05
IUPAC Name2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(1-methoxypropan-2-yl)acetamide
SMILESCOCC(C)NC(=O)Cn1c(Br)nc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C13H18BrN5O4/c1-7(6-23-4)15-8(20)5-19-10-9(16-12(19)14)11(21)18(3)13(22)17(10)2/h7H,5-6H2,1-4H3,(H,15,20)
InChIKeyAUXZEFLGXXEARM-UHFFFAOYSA-N
XLogP-0.65
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 46810503
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
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 18161005
8-bromo-1,3-dimethyl-9-propan-2-ylpurine-2,6-dione
CID 82463734
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 34527953
methyl (E)-2-(1H-benzimidazol-2-yl)-4-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-3-hydroxybut-2-enoate
CID 135908793
2-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 114584421
2-(5-amino-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 63798879
8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 39533757
8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione
CID 24685573
9-(2-methoxyethyl)-1,3-dimethyl-8-(methylaminomethyl)purine-2,6-dione
CID 82463817

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(1-methoxypropan-2-yl)acetamide?
The IUPAC name of 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(1-methoxypropan-2-yl)acetamide (CID 51190516) is 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(1-methoxypropan-2-yl)acetamide.
What is the SMILES notation for 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(1-methoxypropan-2-yl)acetamide?
The canonical SMILES for 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(1-methoxypropan-2-yl)acetamide is COCC(C)NC(=O)Cn1c(Br)nc2c(=O)n(C)c(=O)n(C)c21.
What is the InChIKey of 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(1-methoxypropan-2-yl)acetamide?
The InChIKey is AUXZEFLGXXEARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5O4/c1-7(6-23-4)15-8(20)5-19-10-9(16-12(19)14)11(21)18(3)13(22)17(10)2/h7H,5-6H2,1-4H3,(H,15,20).
What are the key properties of 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(1-methoxypropan-2-yl)acetamide?
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(1-methoxypropan-2-yl)acetamide has a molecular weight of 388.22 g/mol, XLogP of -0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(1-methoxypropan-2-yl)acetamide is sourced from PubChem (CID 51190516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).