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

C21H18Cl2N4O4 — CID 135269341

IUPAC8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3H-purine-2,6-dione
SMILESO=c1[nH]c2nc(Oc3cccc(Cl)c3)n(Cc3ccc(Cl)cc3)c2c(=O)n1CCCO
InChIInChI=1S/C21H18Cl2N4O4/c22-14-7-5-13(6-8-14)12-27-17-18(24-20(30)26(19(17)29)9-2-10-28)25-21(27)31-16-4-1-3-15(23)11-16/h1,3-8,11,28H,2,9-10,12H2,(H,24,30)
InChIKeyZYMPEBDEVDZMHN-UHFFFAOYSA-N
MW461.31 g/mol
LogP3.42
Rot. Bonds7

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

8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3H-purine-2,6-dione (PubChem CID 135269341) has the molecular formula C21H18Cl2N4O4 and a molecular weight of 461.31 g/mol. Its IUPAC name is 8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3H-purine-2,6-dione
PubChem CID135269341
Molecular FormulaC21H18Cl2N4O4
Molecular Weight461.31 g/mol
Exact Mass460.07
IUPAC Name8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3H-purine-2,6-dione
SMILESO=c1[nH]c2nc(Oc3cccc(Cl)c3)n(Cc3ccc(Cl)cc3)c2c(=O)n1CCCO
InChIInChI=1S/C21H18Cl2N4O4/c22-14-7-5-13(6-8-14)12-27-17-18(24-20(30)26(19(17)29)9-2-10-28)25-21(27)31-16-4-1-3-15(23)11-16/h1,3-8,11,28H,2,9-10,12H2,(H,24,30)
InChIKeyZYMPEBDEVDZMHN-UHFFFAOYSA-N
XLogP3.42
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3H-purine-2,6-dione?
The IUPAC name of 8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3H-purine-2,6-dione (CID 135269341) is 8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3H-purine-2,6-dione.
What is the SMILES notation for 8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3H-purine-2,6-dione?
The canonical SMILES for 8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3H-purine-2,6-dione is O=c1[nH]c2nc(Oc3cccc(Cl)c3)n(Cc3ccc(Cl)cc3)c2c(=O)n1CCCO.
What is the InChIKey of 8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3H-purine-2,6-dione?
The InChIKey is ZYMPEBDEVDZMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O4/c22-14-7-5-13(6-8-14)12-27-17-18(24-20(30)26(19(17)29)9-2-10-28)25-21(27)31-16-4-1-3-15(23)11-16/h1,3-8,11,28H,2,9-10,12H2,(H,24,30).
What are the key properties of 8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3H-purine-2,6-dione?
8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3H-purine-2,6-dione has a molecular weight of 461.31 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3H-purine-2,6-dione is sourced from PubChem (CID 135269341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).