3-benzyl-1-[2-(4-methoxyphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione

C25H28N4O4 — CID 3923214

IUPAC3-benzyl-1-[2-(4-methoxyphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione
SMILESCOc1ccc(OCCn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C25H28N4O4/c1-18(2)15-27-17-26-23-22(27)24(30)28(13-14-33-21-11-9-20(32-3)10-12-21)25(31)29(23)16-19-7-5-4-6-8-19/h4-12,17-18H,13-16H2,1-3H3
InChIKeyFVWMTPQUBZCSOC-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.15
Rot. Bonds9

About 3-benzyl-1-[2-(4-methoxyphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione

3-benzyl-1-[2-(4-methoxyphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione (PubChem CID 3923214) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-benzyl-1-[2-(4-methoxyphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-1-[2-(4-methoxyphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione
PubChem CID3923214
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name3-benzyl-1-[2-(4-methoxyphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione
SMILESCOc1ccc(OCCn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C25H28N4O4/c1-18(2)15-27-17-26-23-22(27)24(30)28(13-14-33-21-11-9-20(32-3)10-12-21)25(31)29(23)16-19-7-5-4-6-8-19/h4-12,17-18H,13-16H2,1-3H3
InChIKeyFVWMTPQUBZCSOC-UHFFFAOYSA-N
XLogP3.15
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-benzyl-1-[2-(4-methoxyphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione with MolForge

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Related Compounds

3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 11235036
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide
CID 3634110
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
CID 3311804
methyl 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]acetate
CID 5136693
1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047381
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 3577760
3-(2-chlorophenyl)-1-(2-methylpropyl)-7-(2-phenoxyethyl)purine-2,6-dione
CID 42863312
1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 42862787
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide
CID 112784056
7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
CID 18678290
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide
CID 3384406

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[2-(4-methoxyphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 3-benzyl-1-[2-(4-methoxyphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione (CID 3923214) is 3-benzyl-1-[2-(4-methoxyphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 3-benzyl-1-[2-(4-methoxyphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 3-benzyl-1-[2-(4-methoxyphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione is COc1ccc(OCCn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)cc1.
What is the InChIKey of 3-benzyl-1-[2-(4-methoxyphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione?
The InChIKey is FVWMTPQUBZCSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-18(2)15-27-17-26-23-22(27)24(30)28(13-14-33-21-11-9-20(32-3)10-12-21)25(31)29(23)16-19-7-5-4-6-8-19/h4-12,17-18H,13-16H2,1-3H3.
What are the key properties of 3-benzyl-1-[2-(4-methoxyphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione?
3-benzyl-1-[2-(4-methoxyphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione has a molecular weight of 448.52 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[2-(4-methoxyphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 3923214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).