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

C22H22N4O4 — CID 23990904

IUPAC8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCOc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C)c2)c1
InChIInChI=1S/C22H22N4O4/c1-14-7-5-8-15(11-14)13-26-18-19(24(2)22(28)25(3)20(18)27)23-21(26)30-17-10-6-9-16(12-17)29-4/h5-12H,13H2,1-4H3
InChIKeyYXRIQYPXHNLULU-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.59
Rot. Bonds5

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

8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 23990904) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
PubChem CID23990904
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCOc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C)c2)c1
InChIInChI=1S/C22H22N4O4/c1-14-7-5-8-15(11-14)13-26-18-19(24(2)22(28)25(3)20(18)27)23-21(26)30-17-10-6-9-16(12-17)29-4/h5-12H,13H2,1-4H3
InChIKeyYXRIQYPXHNLULU-UHFFFAOYSA-N
XLogP2.59
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4314327
1,3-dimethyl-8-(3-methylphenoxy)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 5177216
7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4280650
4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]oxy-N-ethylbenzamide
CID 121370444
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 22331701
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 90403685
7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
7-[(4-chlorophenyl)methyl]-8-[3-[(dimethylamino)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 90405002
1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135269387
1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 90403709
8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4034820
1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione
CID 983304

Frequently Asked Questions

What is the IUPAC name of 8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 23990904) is 8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is COc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C)c2)c1.
What is the InChIKey of 8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is YXRIQYPXHNLULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-14-7-5-8-15(11-14)13-26-18-19(24(2)22(28)25(3)20(18)27)23-21(26)30-17-10-6-9-16(12-17)29-4/h5-12H,13H2,1-4H3.
What are the key properties of 8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 406.44 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 23990904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).