1-[(3-bromophenyl)methyl]-8-ethoxy-3,7-dimethylpurine-2,6-dione

C16H17BrN4O3 — CID 1107298

IUPAC1-[(3-bromophenyl)methyl]-8-ethoxy-3,7-dimethylpurine-2,6-dione
SMILESCCOc1nc2c(c(=O)n(Cc3cccc(Br)c3)c(=O)n2C)n1C
InChIInChI=1S/C16H17BrN4O3/c1-4-24-15-18-13-12(19(15)2)14(22)21(16(23)20(13)3)9-10-6-5-7-11(17)8-10/h5-8H,4,9H2,1-3H3
InChIKeyGPDJRCCLCHSSAU-UHFFFAOYSA-N
MW393.24 g/mol
LogP1.64
Rot. Bonds4

About 1-[(3-bromophenyl)methyl]-8-ethoxy-3,7-dimethylpurine-2,6-dione

1-[(3-bromophenyl)methyl]-8-ethoxy-3,7-dimethylpurine-2,6-dione (PubChem CID 1107298) has the molecular formula C16H17BrN4O3 and a molecular weight of 393.24 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-8-ethoxy-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-8-ethoxy-3,7-dimethylpurine-2,6-dione
PubChem CID1107298
Molecular FormulaC16H17BrN4O3
Molecular Weight393.24 g/mol
Exact Mass392.05
IUPAC Name1-[(3-bromophenyl)methyl]-8-ethoxy-3,7-dimethylpurine-2,6-dione
SMILESCCOc1nc2c(c(=O)n(Cc3cccc(Br)c3)c(=O)n2C)n1C
InChIInChI=1S/C16H17BrN4O3/c1-4-24-15-18-13-12(19(15)2)14(22)21(16(23)20(13)3)9-10-6-5-7-11(17)8-10/h5-8H,4,9H2,1-3H3
InChIKeyGPDJRCCLCHSSAU-UHFFFAOYSA-N
XLogP1.64
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-8-(2-bromophenoxy)-3,7-dimethylpurine-2,6-dione
CID 2816244
7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
CID 90403562
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 90403685
1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione
CID 91901149
1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(4-methylphenoxy)purine-2,6-dione
CID 3849985
ethyl 2-[7-[(3-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 16739530
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione
CID 121354531
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 1105416
8-ethoxy-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 846281
8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 989209
ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate
CID 90403599
ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 16739533

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-8-ethoxy-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(3-bromophenyl)methyl]-8-ethoxy-3,7-dimethylpurine-2,6-dione (CID 1107298) is 1-[(3-bromophenyl)methyl]-8-ethoxy-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-8-ethoxy-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-8-ethoxy-3,7-dimethylpurine-2,6-dione is CCOc1nc2c(c(=O)n(Cc3cccc(Br)c3)c(=O)n2C)n1C.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-8-ethoxy-3,7-dimethylpurine-2,6-dione?
The InChIKey is GPDJRCCLCHSSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O3/c1-4-24-15-18-13-12(19(15)2)14(22)21(16(23)20(13)3)9-10-6-5-7-11(17)8-10/h5-8H,4,9H2,1-3H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-8-ethoxy-3,7-dimethylpurine-2,6-dione?
1-[(3-bromophenyl)methyl]-8-ethoxy-3,7-dimethylpurine-2,6-dione has a molecular weight of 393.24 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-8-ethoxy-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 1107298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).