8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate;ethyl 3-hydroxybenzoate

C46H43Br3N8O10 — CID 158146770

IUPAC8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate;ethyl 3-hydroxybenzoate
SMILESCCOC(=O)c1cccc(O)c1.CCOC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cn1c(=O)c2c(nc(Br)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C23H21BrN4O5.C14H12Br2N4O2.C9H10O3/c1-4-32-21(30)15-8-6-10-17(12-15)33-22-25-19-18(20(29)27(3)23(31)26(19)2)28(22)13-14-7-5-9-16(24)11-14;1-18-11-10(12(21)19(2)14(18)22)20(13(16)17-11)7-8-4-3-5-9(15)6-8;1-2-12-9(11)7-4-3-5-8(10)6-7/h5-12H,4,13H2,1-3H3;3-6H,7H2,1-2H3;3-6,10H,2H2,1H3
InChIKeyFUPPHGLEEWXSST-UHFFFAOYSA-N
MW1107.61 g/mol
LogP6.79
Rot. Bonds10

About 8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate;ethyl 3-hydroxybenzoate

8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate;ethyl 3-hydroxybenzoate (PubChem CID 158146770) has the molecular formula C46H43Br3N8O10 and a molecular weight of 1107.61 g/mol. Its IUPAC name is 8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate;ethyl 3-hydroxybenzoate.

Molecular Properties

Compound Name8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate;ethyl 3-hydroxybenzoate
PubChem CID158146770
Molecular FormulaC46H43Br3N8O10
Molecular Weight1107.61 g/mol
Exact Mass1104.07
IUPAC Name8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate;ethyl 3-hydroxybenzoate
SMILESCCOC(=O)c1cccc(O)c1.CCOC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cn1c(=O)c2c(nc(Br)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C23H21BrN4O5.C14H12Br2N4O2.C9H10O3/c1-4-32-21(30)15-8-6-10-17(12-15)33-22-25-19-18(20(29)27(3)23(31)26(19)2)28(22)13-14-7-5-9-16(24)11-14;1-18-11-10(12(21)19(2)14(18)22)20(13(16)17-11)7-8-4-3-5-9(15)6-8;1-2-12-9(11)7-4-3-5-8(10)6-7/h5-12H,4,13H2,1-3H3;3-6H,7H2,1-2H3;3-6,10H,2H2,1H3
InChIKeyFUPPHGLEEWXSST-UHFFFAOYSA-N
XLogP6.79
TPSA205.70 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.61
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Analyze 8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate;ethyl 3-hydroxybenzoate with MolForge

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Related Compounds

CID 160618508
CID 160618508
Methyl 3-({7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-YL}oxy)benzoate
CID 1306555
Ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate
CID 90403523
3-[7-[(3-Bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde
CID 90403699
7-[(3-Bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione
CID 90403756
7-[(3-Bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione
CID 90403784
8-(3-Acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 90403825
7-[(3-Bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione
CID 90403885
(3-bromobenzyl)-8-(3-(1-hydroxybutyl)phenoxy)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 90403899
3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide
CID 90443858
Ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-6-methylidene-2-oxopurin-8-yl]oxybenzoate
CID 117611039
3-[1,3-Dimethyl-7-[[3-(methylidene-lambda3-bromanyl)phenyl]methyl]-2,6-dioxopurin-8-yl]oxybenzaldehyde
CID 144719899

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate;ethyl 3-hydroxybenzoate?
The IUPAC name of 8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate;ethyl 3-hydroxybenzoate (CID 158146770) is 8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate;ethyl 3-hydroxybenzoate.
What is the SMILES notation for 8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate;ethyl 3-hydroxybenzoate?
The canonical SMILES for 8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate;ethyl 3-hydroxybenzoate is CCOC(=O)c1cccc(O)c1.CCOC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cn1c(=O)c2c(nc(Br)n2Cc2cccc(Br)c2)n(C)c1=O.
What is the InChIKey of 8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate;ethyl 3-hydroxybenzoate?
The InChIKey is FUPPHGLEEWXSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O5.C14H12Br2N4O2.C9H10O3/c1-4-32-21(30)15-8-6-10-17(12-15)33-22-25-19-18(20(29)27(3)23(31)26(19)2)28(22)13-14-7-5-9-16(24)11-14;1-18-11-10(12(21)19(2)14(18)22)20(13(16)17-11)7-8-4-3-5-9(15)6-8;1-2-12-9(11)7-4-3-5-8(10)6-7/h5-12H,4,13H2,1-3H3;3-6H,7H2,1-2H3;3-6,10H,2H2,1H3.
What are the key properties of 8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate;ethyl 3-hydroxybenzoate?
8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate;ethyl 3-hydroxybenzoate has a molecular weight of 1107.61 g/mol, XLogP of 6.79, 10 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate;ethyl 3-hydroxybenzoate is sourced from PubChem (CID 158146770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).