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

C24H23BrN4O4 — CID 90403599

IUPACethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate
SMILESCCOC(=O)c1cccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1
InChIInChI=1S/C24H23BrN4O4/c1-4-33-23(31)17-9-5-7-15(11-17)13-19-26-21-20(22(30)28(3)24(32)27(21)2)29(19)14-16-8-6-10-18(25)12-16/h5-12H,4,13-14H2,1-3H3
InChIKeyJAIHMTAKRFCTKF-UHFFFAOYSA-N
MW511.38 g/mol
LogP3.01
Rot. Bonds6

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

ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate (PubChem CID 90403599) has the molecular formula C24H23BrN4O4 and a molecular weight of 511.38 g/mol. Its IUPAC name is ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate
PubChem CID90403599
Molecular FormulaC24H23BrN4O4
Molecular Weight511.38 g/mol
Exact Mass510.09
IUPAC Nameethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate
SMILESCCOC(=O)c1cccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1
InChIInChI=1S/C24H23BrN4O4/c1-4-33-23(31)17-9-5-7-15(11-17)13-19-26-21-20(22(30)28(3)24(32)27(21)2)29(19)14-16-8-6-10-18(25)12-16/h5-12H,4,13-14H2,1-3H3
InChIKeyJAIHMTAKRFCTKF-UHFFFAOYSA-N
XLogP3.01
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate?
The IUPAC name of ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate (CID 90403599) is ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate.
What is the SMILES notation for ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate?
The canonical SMILES for ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate is CCOC(=O)c1cccc(Cc2nc3c(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]methyl]benzoate?
The InChIKey is JAIHMTAKRFCTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O4/c1-4-33-23(31)17-9-5-7-15(11-17)13-19-26-21-20(22(30)28(3)24(32)27(21)2)29(19)14-16-8-6-10-18(25)12-16/h5-12H,4,13-14H2,1-3H3.
What are the key properties of ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate?
ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate has a molecular weight of 511.38 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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]methyl]benzoate is sourced from PubChem (CID 90403599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).