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

C24H25BrN4O3 — CID 90403592

IUPAC7-[(3-bromophenyl)methyl]-8-(3-butylphenoxy)-1,3-dimethylpurine-2,6-dione
SMILESCCCCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1
InChIInChI=1S/C24H25BrN4O3/c1-4-5-8-16-9-7-12-19(14-16)32-23-26-21-20(22(30)28(3)24(31)27(21)2)29(23)15-17-10-6-11-18(25)13-17/h6-7,9-14H,4-5,8,15H2,1-3H3
InChIKeyVNUMFCNIMRVUBF-UHFFFAOYSA-N
MW497.39 g/mol
LogP4.38
Rot. Bonds7

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

7-[(3-bromophenyl)methyl]-8-(3-butylphenoxy)-1,3-dimethylpurine-2,6-dione (PubChem CID 90403592) has the molecular formula C24H25BrN4O3 and a molecular weight of 497.39 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-(3-butylphenoxy)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-8-(3-butylphenoxy)-1,3-dimethylpurine-2,6-dione
PubChem CID90403592
Molecular FormulaC24H25BrN4O3
Molecular Weight497.39 g/mol
Exact Mass496.11
IUPAC Name7-[(3-bromophenyl)methyl]-8-(3-butylphenoxy)-1,3-dimethylpurine-2,6-dione
SMILESCCCCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1
InChIInChI=1S/C24H25BrN4O3/c1-4-5-8-16-9-7-12-19(14-16)32-23-26-21-20(22(30)28(3)24(31)27(21)2)29(23)15-17-10-6-11-18(25)13-17/h6-7,9-14H,4-5,8,15H2,1-3H3
InChIKeyVNUMFCNIMRVUBF-UHFFFAOYSA-N
XLogP4.38
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-8-(3-butylphenoxy)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-8-(3-butylphenoxy)-1,3-dimethylpurine-2,6-dione (CID 90403592) is 7-[(3-bromophenyl)methyl]-8-(3-butylphenoxy)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-(3-butylphenoxy)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-(3-butylphenoxy)-1,3-dimethylpurine-2,6-dione is CCCCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-(3-butylphenoxy)-1,3-dimethylpurine-2,6-dione?
The InChIKey is VNUMFCNIMRVUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O3/c1-4-5-8-16-9-7-12-19(14-16)32-23-26-21-20(22(30)28(3)24(31)27(21)2)29(23)15-17-10-6-11-18(25)13-17/h6-7,9-14H,4-5,8,15H2,1-3H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-8-(3-butylphenoxy)-1,3-dimethylpurine-2,6-dione?
7-[(3-bromophenyl)methyl]-8-(3-butylphenoxy)-1,3-dimethylpurine-2,6-dione has a molecular weight of 497.39 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-8-(3-butylphenoxy)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 90403592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).