8-(2,5-dimethylphenoxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C22H21FN4O3 — CID 3730046

IUPAC8-(2,5-dimethylphenoxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccc(C)c(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)c1
InChIInChI=1S/C22H21FN4O3/c1-13-5-6-14(2)17(11-13)30-21-24-19-18(20(28)26(4)22(29)25(19)3)27(21)12-15-7-9-16(23)10-8-15/h5-11H,12H2,1-4H3
InChIKeyDGYNBHYFUUYEDO-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.03
Rot. Bonds4

About 8-(2,5-dimethylphenoxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-(2,5-dimethylphenoxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 3730046) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 8-(2,5-dimethylphenoxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2,5-dimethylphenoxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID3730046
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name8-(2,5-dimethylphenoxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccc(C)c(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)c1
InChIInChI=1S/C22H21FN4O3/c1-13-5-6-14(2)17(11-13)30-21-24-19-18(20(28)26(4)22(29)25(19)3)27(21)12-15-7-9-16(23)10-8-15/h5-11H,12H2,1-4H3
InChIKeyDGYNBHYFUUYEDO-UHFFFAOYSA-N
XLogP3.03
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-(2,5-dimethylphenoxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

8-ethoxy-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 846281
7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4314327
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 132818916
8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 23990904
7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethoxy)-1,3-dimethylpurine-2,6-dione
CID 3843512
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 17072253
7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4280650
7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 978497
1,3-dimethyl-8-(3-methylphenoxy)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 5177216
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione
CID 3755457

Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dimethylphenoxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(2,5-dimethylphenoxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 3730046) is 8-(2,5-dimethylphenoxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(2,5-dimethylphenoxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(2,5-dimethylphenoxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cc1ccc(C)c(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)c1.
What is the InChIKey of 8-(2,5-dimethylphenoxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is DGYNBHYFUUYEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-13-5-6-14(2)17(11-13)30-21-24-19-18(20(28)26(4)22(29)25(19)3)27(21)12-15-7-9-16(23)10-8-15/h5-11H,12H2,1-4H3.
What are the key properties of 8-(2,5-dimethylphenoxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(2,5-dimethylphenoxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 408.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dimethylphenoxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3730046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).