ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate

C23H21BrN4O5 — CID 90403523

IUPACethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate
SMILESCCOC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1
InChIInChI=1S/C23H21BrN4O5/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/h5-12H,4,13H2,1-3H3
InChIKeyIZRSJIZBZSKFKF-UHFFFAOYSA-N
MW513.35 g/mol
LogP3.21
Rot. Bonds6

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

ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate (PubChem CID 90403523) has the molecular formula C23H21BrN4O5 and a molecular weight of 513.35 g/mol. Its IUPAC name is ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate.

Molecular Properties

Compound Nameethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate
PubChem CID90403523
Molecular FormulaC23H21BrN4O5
Molecular Weight513.35 g/mol
Exact Mass512.07
IUPAC Nameethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate
SMILESCCOC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1
InChIInChI=1S/C23H21BrN4O5/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/h5-12H,4,13H2,1-3H3
InChIKeyIZRSJIZBZSKFKF-UHFFFAOYSA-N
XLogP3.21
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate?
The IUPAC name of ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate (CID 90403523) is ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate.
What is the SMILES notation for ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate?
The canonical SMILES for ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate is CCOC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.
What is the InChIKey of ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate?
The InChIKey is IZRSJIZBZSKFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O5/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/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate?
ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate has a molecular weight of 513.35 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate is sourced from PubChem (CID 90403523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).