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

C20H15Cl2FN4O3 — CID 1345353

IUPAC7-[(2,4-dichlorophenyl)methyl]-8-(4-fluorophenoxy)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc(F)cc3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C20H15Cl2FN4O3/c1-25-17-16(18(28)26(2)20(25)29)27(10-11-3-4-12(21)9-15(11)22)19(24-17)30-14-7-5-13(23)6-8-14/h3-9H,10H2,1-2H3
InChIKeyWYJMBEWFROQMLX-UHFFFAOYSA-N
MW449.27 g/mol
LogP3.72
Rot. Bonds4

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

7-[(2,4-dichlorophenyl)methyl]-8-(4-fluorophenoxy)-1,3-dimethylpurine-2,6-dione (PubChem CID 1345353) has the molecular formula C20H15Cl2FN4O3 and a molecular weight of 449.27 g/mol. Its IUPAC name is 7-[(2,4-dichlorophenyl)methyl]-8-(4-fluorophenoxy)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2,4-dichlorophenyl)methyl]-8-(4-fluorophenoxy)-1,3-dimethylpurine-2,6-dione
PubChem CID1345353
Molecular FormulaC20H15Cl2FN4O3
Molecular Weight449.27 g/mol
Exact Mass448.05
IUPAC Name7-[(2,4-dichlorophenyl)methyl]-8-(4-fluorophenoxy)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc(F)cc3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C20H15Cl2FN4O3/c1-25-17-16(18(28)26(2)20(25)29)27(10-11-3-4-12(21)9-15(11)22)19(24-17)30-14-7-5-13(23)6-8-14/h3-9H,10H2,1-2H3
InChIKeyWYJMBEWFROQMLX-UHFFFAOYSA-N
XLogP3.72
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.27
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dichlorophenyl)methyl]-8-(4-fluorophenoxy)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2,4-dichlorophenyl)methyl]-8-(4-fluorophenoxy)-1,3-dimethylpurine-2,6-dione (CID 1345353) is 7-[(2,4-dichlorophenyl)methyl]-8-(4-fluorophenoxy)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2,4-dichlorophenyl)methyl]-8-(4-fluorophenoxy)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2,4-dichlorophenyl)methyl]-8-(4-fluorophenoxy)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Oc3ccc(F)cc3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O.
What is the InChIKey of 7-[(2,4-dichlorophenyl)methyl]-8-(4-fluorophenoxy)-1,3-dimethylpurine-2,6-dione?
The InChIKey is WYJMBEWFROQMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2FN4O3/c1-25-17-16(18(28)26(2)20(25)29)27(10-11-3-4-12(21)9-15(11)22)19(24-17)30-14-7-5-13(23)6-8-14/h3-9H,10H2,1-2H3.
What are the key properties of 7-[(2,4-dichlorophenyl)methyl]-8-(4-fluorophenoxy)-1,3-dimethylpurine-2,6-dione?
7-[(2,4-dichlorophenyl)methyl]-8-(4-fluorophenoxy)-1,3-dimethylpurine-2,6-dione has a molecular weight of 449.27 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dichlorophenyl)methyl]-8-(4-fluorophenoxy)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 1345353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).