7-[(2,4-dichlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione

C21H18Cl2N4O4 — CID 5090838

IUPAC7-[(2,4-dichlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H18Cl2N4O4/c1-25-18-17(19(28)26(2)21(25)29)27(11-12-4-5-13(22)10-16(12)23)20(24-18)31-15-8-6-14(30-3)7-9-15/h4-10H,11H2,1-3H3
InChIKeyIEXGMZBSIUVDSG-UHFFFAOYSA-N
MW461.31 g/mol
LogP3.59
Rot. Bonds5

About 7-[(2,4-dichlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione

7-[(2,4-dichlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione (PubChem CID 5090838) has the molecular formula C21H18Cl2N4O4 and a molecular weight of 461.31 g/mol. Its IUPAC name is 7-[(2,4-dichlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2,4-dichlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
PubChem CID5090838
Molecular FormulaC21H18Cl2N4O4
Molecular Weight461.31 g/mol
Exact Mass460.07
IUPAC Name7-[(2,4-dichlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H18Cl2N4O4/c1-25-18-17(19(28)26(2)21(25)29)27(11-12-4-5-13(22)10-16(12)23)20(24-18)31-15-8-6-14(30-3)7-9-15/h4-10H,11H2,1-3H3
InChIKeyIEXGMZBSIUVDSG-UHFFFAOYSA-N
XLogP3.59
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dichlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2,4-dichlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione (CID 5090838) is 7-[(2,4-dichlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2,4-dichlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2,4-dichlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione is COc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 7-[(2,4-dichlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione?
The InChIKey is IEXGMZBSIUVDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O4/c1-25-18-17(19(28)26(2)21(25)29)27(11-12-4-5-13(22)10-16(12)23)20(24-18)31-15-8-6-14(30-3)7-9-15/h4-10H,11H2,1-3H3.
What are the key properties of 7-[(2,4-dichlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione?
7-[(2,4-dichlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione has a molecular weight of 461.31 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dichlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 5090838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).