7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione

C21H17BrN4O3 — CID 22508576

IUPAC7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione
SMILESCn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c1nc(Br)n2Cc1ccccc1
InChIInChI=1S/C21H17BrN4O3/c1-24-18-17(25(20(22)23-18)12-14-8-4-2-5-9-14)19(28)26(21(24)29)13-16(27)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3
InChIKeySFLJFGCDQPQTAY-UHFFFAOYSA-N
MW453.30 g/mol
LogP2.59
Rot. Bonds5

About 7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione

7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione (PubChem CID 22508576) has the molecular formula C21H17BrN4O3 and a molecular weight of 453.30 g/mol. Its IUPAC name is 7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione
PubChem CID22508576
Molecular FormulaC21H17BrN4O3
Molecular Weight453.30 g/mol
Exact Mass452.05
IUPAC Name7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione
SMILESCn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c1nc(Br)n2Cc1ccccc1
InChIInChI=1S/C21H17BrN4O3/c1-24-18-17(25(20(22)23-18)12-14-8-4-2-5-9-14)19(28)26(21(24)29)13-16(27)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3
InChIKeySFLJFGCDQPQTAY-UHFFFAOYSA-N
XLogP2.59
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione (CID 22508576) is 7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione is Cn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c1nc(Br)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione?
The InChIKey is SFLJFGCDQPQTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3/c1-24-18-17(25(20(22)23-18)12-14-8-4-2-5-9-14)19(28)26(21(24)29)13-16(27)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3.
What are the key properties of 7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione?
7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione has a molecular weight of 453.30 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione is sourced from PubChem (CID 22508576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).