7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione

C24H23BrN4O4 — CID 90403885

IUPAC7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione
SMILESCCCC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1
InChIInChI=1S/C24H23BrN4O4/c1-4-7-19(30)16-9-6-11-18(13-16)33-23-26-21-20(22(31)28(3)24(32)27(21)2)29(23)14-15-8-5-10-17(25)12-15/h5-6,8-13H,4,7,14H2,1-3H3
InChIKeyKIRJOIGFYLBJJU-UHFFFAOYSA-N
MW511.38 g/mol
LogP4.02
Rot. Bonds7

About 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione

7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione (PubChem CID 90403885) has the molecular formula C24H23BrN4O4 and a molecular weight of 511.38 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione
PubChem CID90403885
Molecular FormulaC24H23BrN4O4
Molecular Weight511.38 g/mol
Exact Mass510.09
IUPAC Name7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione
SMILESCCCC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1
InChIInChI=1S/C24H23BrN4O4/c1-4-7-19(30)16-9-6-11-18(13-16)33-23-26-21-20(22(31)28(3)24(32)27(21)2)29(23)14-15-8-5-10-17(25)12-15/h5-6,8-13H,4,7,14H2,1-3H3
InChIKeyKIRJOIGFYLBJJU-UHFFFAOYSA-N
XLogP4.02
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione (CID 90403885) is 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione is CCCC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione?
The InChIKey is KIRJOIGFYLBJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O4/c1-4-7-19(30)16-9-6-11-18(13-16)33-23-26-21-20(22(31)28(3)24(32)27(21)2)29(23)14-15-8-5-10-17(25)12-15/h5-6,8-13H,4,7,14H2,1-3H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione?
7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione has a molecular weight of 511.38 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 90403885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).