benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C16H15BrN4O4 — CID 979446

IUPACbenzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCn1c(=O)c2c(nc(Br)n2CC(=O)OCc2ccccc2)n(C)c1=O
InChIInChI=1S/C16H15BrN4O4/c1-19-13-12(14(23)20(2)16(19)24)21(15(17)18-13)8-11(22)25-9-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyHXNYAZQFWIXZSX-UHFFFAOYSA-N
MW407.22 g/mol
LogP0.94
Rot. Bonds4

About benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 979446) has the molecular formula C16H15BrN4O4 and a molecular weight of 407.22 g/mol. Its IUPAC name is benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID979446
Molecular FormulaC16H15BrN4O4
Molecular Weight407.22 g/mol
Exact Mass406.03
IUPAC Namebenzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCn1c(=O)c2c(nc(Br)n2CC(=O)OCc2ccccc2)n(C)c1=O
InChIInChI=1S/C16H15BrN4O4/c1-19-13-12(14(23)20(2)16(19)24)21(15(17)18-13)8-11(22)25-9-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyHXNYAZQFWIXZSX-UHFFFAOYSA-N
XLogP0.94
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 651627
benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 983101
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)-N,N-diethylacetamide
CID 171109536
7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione
CID 22508576
N-[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]benzamide
CID 15643349
2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 699817
benzyl 2-[6-(2-methoxyethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16615739
benzyl 2-[6-(3-hydroxypropyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 42536415
benzyl 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 44893780
6-(7-benzyl-8-bromo-3-methyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate
CID 22499118
8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 23799247
(3-methylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 42979961

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 979446) is benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is Cn1c(=O)c2c(nc(Br)n2CC(=O)OCc2ccccc2)n(C)c1=O.
What is the InChIKey of benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is HXNYAZQFWIXZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O4/c1-19-13-12(14(23)20(2)16(19)24)21(15(17)18-13)8-11(22)25-9-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3.
What are the key properties of benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 407.22 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 979446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).