3-(2,6-dimethylphenyl)-1-(oxolan-2-ylmethyl)-7-(1-phenylethyl)purine-2,6-dione

C26H28N4O3 — CID 42862960

IUPAC3-(2,6-dimethylphenyl)-1-(oxolan-2-ylmethyl)-7-(1-phenylethyl)purine-2,6-dione
SMILESCc1cccc(C)c1-n1c(=O)n(CC2CCCO2)c(=O)c2c1ncn2C(C)c1ccccc1
InChIInChI=1S/C26H28N4O3/c1-17-9-7-10-18(2)22(17)30-24-23(25(31)28(26(30)32)15-21-13-8-14-33-21)29(16-27-24)19(3)20-11-5-4-6-12-20/h4-7,9-12,16,19,21H,8,13-15H2,1-3H3
InChIKeyOBHXLSIEVHFXJO-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.75
Rot. Bonds5

About 3-(2,6-dimethylphenyl)-1-(oxolan-2-ylmethyl)-7-(1-phenylethyl)purine-2,6-dione

3-(2,6-dimethylphenyl)-1-(oxolan-2-ylmethyl)-7-(1-phenylethyl)purine-2,6-dione (PubChem CID 42862960) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-1-(oxolan-2-ylmethyl)-7-(1-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-1-(oxolan-2-ylmethyl)-7-(1-phenylethyl)purine-2,6-dione
PubChem CID42862960
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name3-(2,6-dimethylphenyl)-1-(oxolan-2-ylmethyl)-7-(1-phenylethyl)purine-2,6-dione
SMILESCc1cccc(C)c1-n1c(=O)n(CC2CCCO2)c(=O)c2c1ncn2C(C)c1ccccc1
InChIInChI=1S/C26H28N4O3/c1-17-9-7-10-18(2)22(17)30-24-23(25(31)28(26(30)32)15-21-13-8-14-33-21)29(16-27-24)19(3)20-11-5-4-6-12-20/h4-7,9-12,16,19,21H,8,13-15H2,1-3H3
InChIKeyOBHXLSIEVHFXJO-UHFFFAOYSA-N
XLogP3.75
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(2,6-dimethylphenyl)-1-(oxolan-2-ylmethyl)-7-(1-phenylethyl)purine-2,6-dione with MolForge

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Related Compounds

3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46060691
2-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzonitrile
CID 46061878
3-(2,6-dimethylphenyl)-7-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46062278
7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990310
methyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate
CID 46061876
7-[(4-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
CID 42862766
3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione
CID 92990736
3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 92990312
3-(2-methylphenyl)-1-(oxolan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46060808
ethyl 2-[3-(2-methylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]acetate
CID 46061258
3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061631
1-cyclohexyl-3-phenyl-7-(1-phenylethyl)purine-2,6-dione
CID 46163710

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-1-(oxolan-2-ylmethyl)-7-(1-phenylethyl)purine-2,6-dione?
The IUPAC name of 3-(2,6-dimethylphenyl)-1-(oxolan-2-ylmethyl)-7-(1-phenylethyl)purine-2,6-dione (CID 42862960) is 3-(2,6-dimethylphenyl)-1-(oxolan-2-ylmethyl)-7-(1-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-1-(oxolan-2-ylmethyl)-7-(1-phenylethyl)purine-2,6-dione?
The canonical SMILES for 3-(2,6-dimethylphenyl)-1-(oxolan-2-ylmethyl)-7-(1-phenylethyl)purine-2,6-dione is Cc1cccc(C)c1-n1c(=O)n(CC2CCCO2)c(=O)c2c1ncn2C(C)c1ccccc1.
What is the InChIKey of 3-(2,6-dimethylphenyl)-1-(oxolan-2-ylmethyl)-7-(1-phenylethyl)purine-2,6-dione?
The InChIKey is OBHXLSIEVHFXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-17-9-7-10-18(2)22(17)30-24-23(25(31)28(26(30)32)15-21-13-8-14-33-21)29(16-27-24)19(3)20-11-5-4-6-12-20/h4-7,9-12,16,19,21H,8,13-15H2,1-3H3.
What are the key properties of 3-(2,6-dimethylphenyl)-1-(oxolan-2-ylmethyl)-7-(1-phenylethyl)purine-2,6-dione?
3-(2,6-dimethylphenyl)-1-(oxolan-2-ylmethyl)-7-(1-phenylethyl)purine-2,6-dione has a molecular weight of 444.54 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-1-(oxolan-2-ylmethyl)-7-(1-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 42862960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).