7-[(2-chlorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione

C25H18Cl3N5O4 — CID 5006091

About 7-[(2-chlorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione

7-[(2-chlorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione (PubChem CID 5006091) has the molecular formula C25H18Cl3N5O4 and a molecular weight of 558.81 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2-chlorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 5006091
• Molecular Formula: C25H18Cl3N5O4
• Molecular Weight: 558.81 g/mol
• Exact Mass: 557.04
• IUPAC Name: 7-[(2-chlorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(Oc3ccc(Oc4ncc(Cl)cc4Cl)cc3)n2Cc2ccccc2Cl)n(C)c1=O
• InChI: InChI=1S/C25H18Cl3N5O4/c1-31-21-20(23(34)32(2)25(31)35)33(13-14-5-3-4-6-18(14)27)24(30-21)37-17-9-7-16(8-10-17)36-22-19(28)11-15(26)12-29-22/h3-12H,13H2,1-2H3
• InChIKey: DLBJJGPTYDNVSI-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 93.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.81
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 7-[(2-chlorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione (CID 5006091) is 7-[(2-chlorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 7-[(2-chlorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Oc3ccc(Oc4ncc(Cl)cc4Cl)cc3)n2Cc2ccccc2Cl)n(C)c1=O.

What is the InChIKey of 7-[(2-chlorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione?

The InChIKey is DLBJJGPTYDNVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl3N5O4/c1-31-21-20(23(34)32(2)25(31)35)33(13-14-5-3-4-6-18(14)27)24(30-21)37-17-9-7-16(8-10-17)36-22-19(28)11-15(26)12-29-22/h3-12H,13H2,1-2H3.

What are the key properties of 7-[(2-chlorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione?

7-[(2-chlorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione has a molecular weight of 558.81 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-chlorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 5006091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).