8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-propyl-3H-purine-2,6-dione

C21H18Cl2N4O3 — CID 135269342

IUPAC8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-propyl-3H-purine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(Oc3cccc(Cl)c3)n(Cc3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C21H18Cl2N4O3/c1-2-10-26-19(28)17-18(24-20(26)29)25-21(30-16-5-3-4-15(23)11-16)27(17)12-13-6-8-14(22)9-7-13/h3-9,11H,2,10,12H2,1H3,(H,24,29)
InChIKeyANHJYEJVCIQCNW-UHFFFAOYSA-N
MW445.31 g/mol
LogP4.44
Rot. Bonds6

About 8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-propyl-3H-purine-2,6-dione

8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-propyl-3H-purine-2,6-dione (PubChem CID 135269342) has the molecular formula C21H18Cl2N4O3 and a molecular weight of 445.31 g/mol. Its IUPAC name is 8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-propyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-propyl-3H-purine-2,6-dione
PubChem CID135269342
Molecular FormulaC21H18Cl2N4O3
Molecular Weight445.31 g/mol
Exact Mass444.08
IUPAC Name8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-propyl-3H-purine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(Oc3cccc(Cl)c3)n(Cc3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C21H18Cl2N4O3/c1-2-10-26-19(28)17-18(24-20(26)29)25-21(30-16-5-3-4-15(23)11-16)27(17)12-13-6-8-14(22)9-7-13/h3-9,11H,2,10,12H2,1H3,(H,24,29)
InChIKeyANHJYEJVCIQCNW-UHFFFAOYSA-N
XLogP4.44
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[7-benzyl-1-(3-hydroxypropyl)-2,6-dioxo-3H-purin-8-yl]oxy]benzonitrile
CID 163887602
7-[(4-chlorophenyl)methyl]-8-[3-[(dimethylamino)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 90405002
1-[(4-chlorophenyl)methyl]-8-methoxy-7-methyl-3-propylpurine-2,6-dione;8-methoxy-7-methyl-3-propylpurine-2,6-dione
CID 158376153
2-(3-chlorophenoxy)-1-[(4-chlorophenyl)methyl]-7-methyl-6-(3-methylbutyl)benzimidazole
CID 137474551
7-[(4-chlorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-3H-purine-2,6-dione
CID 144762284
7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-2-methylpentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402827
1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione
CID 4538499
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione
CID 1302970
7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 90402813
7-benzyl-8-methyl-1-(2-phenylethyl)-3H-purine-2,6-dione
CID 91806342
7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90403115

Frequently Asked Questions

What is the IUPAC name of 8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-propyl-3H-purine-2,6-dione?
The IUPAC name of 8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-propyl-3H-purine-2,6-dione (CID 135269342) is 8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-propyl-3H-purine-2,6-dione.
What is the SMILES notation for 8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-propyl-3H-purine-2,6-dione?
The canonical SMILES for 8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-propyl-3H-purine-2,6-dione is CCCn1c(=O)[nH]c2nc(Oc3cccc(Cl)c3)n(Cc3ccc(Cl)cc3)c2c1=O.
What is the InChIKey of 8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-propyl-3H-purine-2,6-dione?
The InChIKey is ANHJYEJVCIQCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O3/c1-2-10-26-19(28)17-18(24-20(26)29)25-21(30-16-5-3-4-15(23)11-16)27(17)12-13-6-8-14(22)9-7-13/h3-9,11H,2,10,12H2,1H3,(H,24,29).
What are the key properties of 8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-propyl-3H-purine-2,6-dione?
8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-propyl-3H-purine-2,6-dione has a molecular weight of 445.31 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-propyl-3H-purine-2,6-dione is sourced from PubChem (CID 135269342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).