ethyl 2-[8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate

C17H16BrClN4O4 — CID 1102658

IUPACethyl 2-[8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C17H16BrClN4O4/c1-3-27-12(24)9-23-15(25)13-14(21(2)17(23)26)20-16(18)22(13)8-10-6-4-5-7-11(10)19/h4-7H,3,8-9H2,1-2H3
InChIKeyISXQBDYEQMFBMP-UHFFFAOYSA-N
MW455.70 g/mol
LogP1.92
Rot. Bonds5

About ethyl 2-[8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate

ethyl 2-[8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate (PubChem CID 1102658) has the molecular formula C17H16BrClN4O4 and a molecular weight of 455.70 g/mol. Its IUPAC name is ethyl 2-[8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate
PubChem CID1102658
Molecular FormulaC17H16BrClN4O4
Molecular Weight455.70 g/mol
Exact Mass454.00
IUPAC Nameethyl 2-[8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C17H16BrClN4O4/c1-3-27-12(24)9-23-15(25)13-14(21(2)17(23)26)20-16(18)22(13)8-10-6-4-5-7-11(10)19/h4-7H,3,8-9H2,1-2H3
InChIKeyISXQBDYEQMFBMP-UHFFFAOYSA-N
XLogP1.92
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.70
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate?
The IUPAC name of ethyl 2-[8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate (CID 1102658) is ethyl 2-[8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate?
The canonical SMILES for ethyl 2-[8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate is CCOC(=O)Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2Cl)n(C)c1=O.
What is the InChIKey of ethyl 2-[8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate?
The InChIKey is ISXQBDYEQMFBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN4O4/c1-3-27-12(24)9-23-15(25)13-14(21(2)17(23)26)20-16(18)22(13)8-10-6-4-5-7-11(10)19/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-[8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate?
ethyl 2-[8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate has a molecular weight of 455.70 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate is sourced from PubChem (CID 1102658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).