2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate

C19H17BrN4O5 — CID 55762404

IUPAC2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
SMILESCn1cnc2c1c(=O)n(CC(=O)OCCc1cc3cc(Br)ccc3o1)c(=O)n2C
InChIInChI=1S/C19H17BrN4O5/c1-22-10-21-17-16(22)18(26)24(19(27)23(17)2)9-15(25)28-6-5-13-8-11-7-12(20)3-4-14(11)29-13/h3-4,7-8,10H,5-6,9H2,1-2H3
InChIKeyREBWZVSHDYIMIS-UHFFFAOYSA-N
MW461.27 g/mol
LogP1.73
Rot. Bonds5

About 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate

2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate (PubChem CID 55762404) has the molecular formula C19H17BrN4O5 and a molecular weight of 461.27 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate.

Molecular Properties

Compound Name2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
PubChem CID55762404
Molecular FormulaC19H17BrN4O5
Molecular Weight461.27 g/mol
Exact Mass460.04
IUPAC Name2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
SMILESCn1cnc2c1c(=O)n(CC(=O)OCCc1cc3cc(Br)ccc3o1)c(=O)n2C
InChIInChI=1S/C19H17BrN4O5/c1-22-10-21-17-16(22)18(26)24(19(27)23(17)2)9-15(25)28-6-5-13-8-11-7-12(20)3-4-14(11)29-13/h3-4,7-8,10H,5-6,9H2,1-2H3
InChIKeyREBWZVSHDYIMIS-UHFFFAOYSA-N
XLogP1.73
TPSA101.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.27
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate?
The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate (CID 55762404) is 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate.
What is the SMILES notation for 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate?
The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate is Cn1cnc2c1c(=O)n(CC(=O)OCCc1cc3cc(Br)ccc3o1)c(=O)n2C.
What is the InChIKey of 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate?
The InChIKey is REBWZVSHDYIMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O5/c1-22-10-21-17-16(22)18(26)24(19(27)23(17)2)9-15(25)28-6-5-13-8-11-7-12(20)3-4-14(11)29-13/h3-4,7-8,10H,5-6,9H2,1-2H3.
What are the key properties of 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate?
2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate has a molecular weight of 461.27 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate is sourced from PubChem (CID 55762404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).