1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)-7-prop-2-enylpurine-2,6-dione

C25H26N4O3 — CID 46060743

IUPAC1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1cnc2c1c(=O)n(CCOc1ccccc1)c(=O)n2-c1ccc(C(C)C)cc1
InChIInChI=1S/C25H26N4O3/c1-4-14-27-17-26-23-22(27)24(30)28(15-16-32-21-8-6-5-7-9-21)25(31)29(23)20-12-10-19(11-13-20)18(2)3/h4-13,17-18H,1,14-16H2,2-3H3
InChIKeyDROZDKGPIHWNFU-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.74
Rot. Bonds8

About 1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)-7-prop-2-enylpurine-2,6-dione

1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)-7-prop-2-enylpurine-2,6-dione (PubChem CID 46060743) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)-7-prop-2-enylpurine-2,6-dione
PubChem CID46060743
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1cnc2c1c(=O)n(CCOc1ccccc1)c(=O)n2-c1ccc(C(C)C)cc1
InChIInChI=1S/C25H26N4O3/c1-4-14-27-17-26-23-22(27)24(30)28(15-16-32-21-8-6-5-7-9-21)25(31)29(23)20-12-10-19(11-13-20)18(2)3/h4-13,17-18H,1,14-16H2,2-3H3
InChIKeyDROZDKGPIHWNFU-UHFFFAOYSA-N
XLogP3.74
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[2,6-dioxo-1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
CID 92990419
7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047594
7-[(2-chlorophenyl)methyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46061553
3-(4-chlorophenyl)-7-(1-phenylethyl)-1-prop-2-enylpurine-2,6-dione
CID 83281085
ethyl 2-[2,6-dioxo-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurin-7-yl]propanoate
CID 46047604
3-(2-chlorophenyl)-1-(2-methylpropyl)-7-(2-phenoxyethyl)purine-2,6-dione
CID 42863312
3-(4-fluorophenyl)-1-propan-2-yl-7-prop-2-enylpurine-2,6-dione
CID 46047221
2-[[2,6-dioxo-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzonitrile
CID 46061886
1-ethyl-3-(3-methylphenyl)-7-(2-phenoxyethyl)purine-2,6-dione
CID 46062312
1-ethyl-7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46047611
7-ethyl-3-(4-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047459
7-(2-methoxyethyl)-1-(2-methylpropyl)-3-phenylpurine-2,6-dione
CID 42853124

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)-7-prop-2-enylpurine-2,6-dione (CID 46060743) is 1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)-7-prop-2-enylpurine-2,6-dione is C=CCn1cnc2c1c(=O)n(CCOc1ccccc1)c(=O)n2-c1ccc(C(C)C)cc1.
What is the InChIKey of 1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)-7-prop-2-enylpurine-2,6-dione?
The InChIKey is DROZDKGPIHWNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-4-14-27-17-26-23-22(27)24(30)28(15-16-32-21-8-6-5-7-9-21)25(31)29(23)20-12-10-19(11-13-20)18(2)3/h4-13,17-18H,1,14-16H2,2-3H3.
What are the key properties of 1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)-7-prop-2-enylpurine-2,6-dione?
1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)-7-prop-2-enylpurine-2,6-dione has a molecular weight of 430.51 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)-7-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 46060743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).