7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione

C25H22BrN5O3 — CID 90443853

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione (PubChem CID 90443853) has the molecular formula C25H22BrN5O3 and a molecular weight of 520.39 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione
• PubChem CID: 90443853
• Molecular Formula: C25H22BrN5O3
• Molecular Weight: 520.39 g/mol
• Exact Mass: 519.09
• IUPAC Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione
• SMILES: Cc1coc(-c2cccc(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3cccc(Br)c3)c2)n1
• InChI: InChI=1S/C25H22BrN5O3/c1-15-14-34-23(27-15)18-8-4-6-16(10-18)12-20-28-22-21(24(32)30(3)25(33)29(22)2)31(20)13-17-7-5-9-19(26)11-17/h4-11,14H,12-13H2,1-3H3
• InChIKey: QFRVQLTXBCKZPD-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 87.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.39
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione?

The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione (CID 90443853) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione.

What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione?

The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione is Cc1coc(-c2cccc(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3cccc(Br)c3)c2)n1.

What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione?

The InChIKey is QFRVQLTXBCKZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN5O3/c1-15-14-34-23(27-15)18-8-4-6-16(10-18)12-20-28-22-21(24(32)30(3)25(33)29(22)2)31(20)13-17-7-5-9-19(26)11-17/h4-11,14H,12-13H2,1-3H3.

What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione?

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione has a molecular weight of 520.39 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 90443853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).