3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione

C25H25FN4O3 — CID 46060691

IUPAC3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
SMILESCc1cccc(C)c1-n1c(=O)n(CC2CCCO2)c(=O)c2c1ncn2Cc1ccc(F)cc1
InChIInChI=1S/C25H25FN4O3/c1-16-5-3-6-17(2)21(16)30-23-22(24(31)29(25(30)32)14-20-7-4-12-33-20)28(15-27-23)13-18-8-10-19(26)11-9-18/h3,5-6,8-11,15,20H,4,7,12-14H2,1-2H3
InChIKeyXZNAGBQPLGPYRV-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.33
Rot. Bonds5

About 3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione

3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione (PubChem CID 46060691) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
PubChem CID46060691
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
SMILESCc1cccc(C)c1-n1c(=O)n(CC2CCCO2)c(=O)c2c1ncn2Cc1ccc(F)cc1
InChIInChI=1S/C25H25FN4O3/c1-16-5-3-6-17(2)21(16)30-23-22(24(31)29(25(30)32)14-20-7-4-12-33-20)28(15-27-23)13-18-8-10-19(26)11-9-18/h3,5-6,8-11,15,20H,4,7,12-14H2,1-2H3
InChIKeyXZNAGBQPLGPYRV-UHFFFAOYSA-N
XLogP3.33
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione (CID 46060691) is 3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione is Cc1cccc(C)c1-n1c(=O)n(CC2CCCO2)c(=O)c2c1ncn2Cc1ccc(F)cc1.
What is the InChIKey of 3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione?
The InChIKey is XZNAGBQPLGPYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-16-5-3-6-17(2)21(16)30-23-22(24(31)29(25(30)32)14-20-7-4-12-33-20)28(15-27-23)13-18-8-10-19(26)11-9-18/h3,5-6,8-11,15,20H,4,7,12-14H2,1-2H3.
What are the key properties of 3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione?
3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione has a molecular weight of 448.50 g/mol, XLogP of 3.33, 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)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 46060691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).