8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione

C15H15ClN4O3 — CID 70693293

IUPAC8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(COc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIInChI=1S/C15H15ClN4O3/c1-18-11(8-23-10-6-4-9(16)5-7-10)17-13-12(18)14(21)20(3)15(22)19(13)2/h4-7H,8H2,1-3H3
InChIKeyOTUXALWAARIWGY-UHFFFAOYSA-N
MW334.76 g/mol
LogP1.20
Rot. Bonds3

About 8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione

8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 70693293) has the molecular formula C15H15ClN4O3 and a molecular weight of 334.76 g/mol. Its IUPAC name is 8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID70693293
Molecular FormulaC15H15ClN4O3
Molecular Weight334.76 g/mol
Exact Mass334.08
IUPAC Name8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(COc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIInChI=1S/C15H15ClN4O3/c1-18-11(8-23-10-6-4-9(16)5-7-10)17-13-12(18)14(21)20(3)15(22)19(13)2/h4-7H,8H2,1-3H3
InChIKeyOTUXALWAARIWGY-UHFFFAOYSA-N
XLogP1.20
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-[2-(4-chlorophenoxy)ethoxy]-1,3,7-trimethylpurine-2,6-dione
CID 53375712
8-chloro-7-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 24595002
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
9-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 11003653
8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione
CID 947545
7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
8-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
CID 71717928
8-(butylamino)-7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 41475936
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate
CID 3041624
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 41475940
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 41475913

Frequently Asked Questions

What is the IUPAC name of 8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione (CID 70693293) is 8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(COc3ccc(Cl)cc3)n2C)n(C)c1=O.
What is the InChIKey of 8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is OTUXALWAARIWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O3/c1-18-11(8-23-10-6-4-9(16)5-7-10)17-13-12(18)14(21)20(3)15(22)19(13)2/h4-7H,8H2,1-3H3.
What are the key properties of 8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione?
8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 334.76 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 70693293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).