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

C16H17ClN4O4 — CID 53375712

IUPAC8-[2-(4-chlorophenoxy)ethoxy]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(OCCOc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIInChI=1S/C16H17ClN4O4/c1-19-12-13(20(2)16(23)21(3)14(12)22)18-15(19)25-9-8-24-11-6-4-10(17)5-7-11/h4-7H,8-9H2,1-3H3
InChIKeyXPLFQPMQLCSNFG-UHFFFAOYSA-N
MW364.79 g/mol
LogP1.08
Rot. Bonds5

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

8-[2-(4-chlorophenoxy)ethoxy]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 53375712) has the molecular formula C16H17ClN4O4 and a molecular weight of 364.79 g/mol. Its IUPAC name is 8-[2-(4-chlorophenoxy)ethoxy]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(4-chlorophenoxy)ethoxy]-1,3,7-trimethylpurine-2,6-dione
PubChem CID53375712
Molecular FormulaC16H17ClN4O4
Molecular Weight364.79 g/mol
Exact Mass364.09
IUPAC Name8-[2-(4-chlorophenoxy)ethoxy]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(OCCOc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIInChI=1S/C16H17ClN4O4/c1-19-12-13(20(2)16(23)21(3)14(12)22)18-15(19)25-9-8-24-11-6-4-10(17)5-7-11/h4-7H,8-9H2,1-3H3
InChIKeyXPLFQPMQLCSNFG-UHFFFAOYSA-N
XLogP1.08
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3,7-trimethyl-8-[3-[4-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione
CID 172772688
8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione
CID 70693293
8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione
CID 947545
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
7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione
CID 90403994
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate
CID 3041624
8-(4-bromophenoxy)-1,3,7-trimethylpurine-2,6-dione
CID 21234463
8-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
CID 71717928
8-[(4-chlorophenyl)methoxy]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 1303457
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione
CID 1302970

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-chlorophenoxy)ethoxy]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[2-(4-chlorophenoxy)ethoxy]-1,3,7-trimethylpurine-2,6-dione (CID 53375712) is 8-[2-(4-chlorophenoxy)ethoxy]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(4-chlorophenoxy)ethoxy]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-(4-chlorophenoxy)ethoxy]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(OCCOc3ccc(Cl)cc3)n2C)n(C)c1=O.
What is the InChIKey of 8-[2-(4-chlorophenoxy)ethoxy]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is XPLFQPMQLCSNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O4/c1-19-12-13(20(2)16(23)21(3)14(12)22)18-15(19)25-9-8-24-11-6-4-10(17)5-7-11/h4-7H,8-9H2,1-3H3.
What are the key properties of 8-[2-(4-chlorophenoxy)ethoxy]-1,3,7-trimethylpurine-2,6-dione?
8-[2-(4-chlorophenoxy)ethoxy]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 364.79 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-chlorophenoxy)ethoxy]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 53375712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).