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

C21H25Cl2N5O3 — CID 4893627

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

7-[(2,6-dichlorophenyl)methyl]-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 4893627) has the molecular formula C21H25Cl2N5O3 and a molecular weight of 466.37 g/mol. Its IUPAC name is 7-[(2,6-dichlorophenyl)methyl]-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2,6-dichlorophenyl)methyl]-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 4893627
• Molecular Formula: C21H25Cl2N5O3
• Molecular Weight: 466.37 g/mol
• Exact Mass: 465.13
• IUPAC Name: 7-[(2,6-dichlorophenyl)methyl]-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
• SMILES: CC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)CC(C)O1
• InChI: InChI=1S/C21H25Cl2N5O3/c1-12-8-27(9-13(2)31-12)11-17-24-19-18(20(29)26(4)21(30)25(19)3)28(17)10-14-15(22)6-5-7-16(14)23/h5-7,12-13H,8-11H2,1-4H3
• InChIKey: QJFSCGKIRDNLJJ-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 74.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.37
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-dichlorophenyl)methyl]-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 7-[(2,6-dichlorophenyl)methyl]-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione (CID 4893627) is 7-[(2,6-dichlorophenyl)methyl]-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 7-[(2,6-dichlorophenyl)methyl]-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 7-[(2,6-dichlorophenyl)methyl]-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione is CC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)CC(C)O1.

What is the InChIKey of 7-[(2,6-dichlorophenyl)methyl]-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is QJFSCGKIRDNLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5O3/c1-12-8-27(9-13(2)31-12)11-17-24-19-18(20(29)26(4)21(30)25(19)3)28(17)10-14-15(22)6-5-7-16(14)23/h5-7,12-13H,8-11H2,1-4H3.

What are the key properties of 7-[(2,6-dichlorophenyl)methyl]-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione?

7-[(2,6-dichlorophenyl)methyl]-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 466.37 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2,6-dichlorophenyl)methyl]-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4893627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).