8-(4-fluorophenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

C21H19FN4O3 — CID 1018267

IUPAC8-(4-fluorophenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(Oc3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C21H19FN4O3/c1-13-4-6-14(7-5-13)12-26-17-18(24(2)21(28)25(3)19(17)27)23-20(26)29-16-10-8-15(22)9-11-16/h4-11H,12H2,1-3H3
InChIKeyMPKYGNKUEUONAY-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.72
Rot. Bonds4

About 8-(4-fluorophenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

8-(4-fluorophenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (PubChem CID 1018267) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 8-(4-fluorophenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(4-fluorophenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
PubChem CID1018267
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name8-(4-fluorophenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(Oc3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C21H19FN4O3/c1-13-4-6-14(7-5-13)12-26-17-18(24(2)21(28)25(3)19(17)27)23-20(26)29-16-10-8-15(22)9-11-16/h4-11H,12H2,1-3H3
InChIKeyMPKYGNKUEUONAY-UHFFFAOYSA-N
XLogP2.72
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-(4-fluorophenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-(4-fluorophenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (CID 1018267) is 8-(4-fluorophenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(4-fluorophenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(4-fluorophenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is Cc1ccc(Cn2c(Oc3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 8-(4-fluorophenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is MPKYGNKUEUONAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-13-4-6-14(7-5-13)12-26-17-18(24(2)21(28)25(3)19(17)27)23-20(26)29-16-10-8-15(22)9-11-16/h4-11H,12H2,1-3H3.
What are the key properties of 8-(4-fluorophenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
8-(4-fluorophenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 394.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 1018267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).