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

C22H22N4O3 — CID 5177216

IUPAC1,3-dimethyl-8-(3-methylphenoxy)-7-[(2-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2C)c1
InChIInChI=1S/C22H22N4O3/c1-14-8-7-11-17(12-14)29-21-23-19-18(20(27)25(4)22(28)24(19)3)26(21)13-16-10-6-5-9-15(16)2/h5-12H,13H2,1-4H3
InChIKeyPMTHYOWGEIMWKZ-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.89
Rot. Bonds4

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

1,3-dimethyl-8-(3-methylphenoxy)-7-[(2-methylphenyl)methyl]purine-2,6-dione (PubChem CID 5177216) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1,3-dimethyl-8-(3-methylphenoxy)-7-[(2-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(3-methylphenoxy)-7-[(2-methylphenyl)methyl]purine-2,6-dione
PubChem CID5177216
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name1,3-dimethyl-8-(3-methylphenoxy)-7-[(2-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2C)c1
InChIInChI=1S/C22H22N4O3/c1-14-8-7-11-17(12-14)29-21-23-19-18(20(27)25(4)22(28)24(19)3)26(21)13-16-10-6-5-9-15(16)2/h5-12H,13H2,1-4H3
InChIKeyPMTHYOWGEIMWKZ-UHFFFAOYSA-N
XLogP2.89
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4280650
7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4314327
8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 23990904
1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135269387
8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 121354558
7-[(2-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1276974
7-[(2-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697
7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
CID 3396011
7-[(2-chlorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione
CID 5006091
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-[(4-chlorophenyl)methyl]-8-[3-[(dimethylamino)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 90405002

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(3-methylphenoxy)-7-[(2-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(3-methylphenoxy)-7-[(2-methylphenyl)methyl]purine-2,6-dione (CID 5177216) is 1,3-dimethyl-8-(3-methylphenoxy)-7-[(2-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(3-methylphenoxy)-7-[(2-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(3-methylphenoxy)-7-[(2-methylphenyl)methyl]purine-2,6-dione is Cc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2C)c1.
What is the InChIKey of 1,3-dimethyl-8-(3-methylphenoxy)-7-[(2-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is PMTHYOWGEIMWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14-8-7-11-17(12-14)29-21-23-19-18(20(27)25(4)22(28)24(19)3)26(21)13-16-10-6-5-9-15(16)2/h5-12H,13H2,1-4H3.
What are the key properties of 1,3-dimethyl-8-(3-methylphenoxy)-7-[(2-methylphenyl)methyl]purine-2,6-dione?
1,3-dimethyl-8-(3-methylphenoxy)-7-[(2-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 390.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(3-methylphenoxy)-7-[(2-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 5177216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).