8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione

C15H15BrN4O2 — CID 24685573

IUPAC8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione
SMILESCn1c(=O)c2nc(Br)n(CCc3ccccc3)c2n(C)c1=O
InChIInChI=1S/C15H15BrN4O2/c1-18-12-11(13(21)19(2)15(18)22)17-14(16)20(12)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyUSBSEMMYGOWVMY-UHFFFAOYSA-N
MW363.22 g/mol
LogP1.44
Rot. Bonds3

About 8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione

8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione (PubChem CID 24685573) has the molecular formula C15H15BrN4O2 and a molecular weight of 363.22 g/mol. Its IUPAC name is 8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione
PubChem CID24685573
Molecular FormulaC15H15BrN4O2
Molecular Weight363.22 g/mol
Exact Mass362.04
IUPAC Name8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione
SMILESCn1c(=O)c2nc(Br)n(CCc3ccccc3)c2n(C)c1=O
InChIInChI=1S/C15H15BrN4O2/c1-18-12-11(13(21)19(2)15(18)22)17-14(16)20(12)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyUSBSEMMYGOWVMY-UHFFFAOYSA-N
XLogP1.44
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-bromo-1,3-dimethyl-9-(3-methylbutyl)purine-2,6-dione
CID 38837894
8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 111126928
4,6-dimethyl-3-(2-phenylethyl)triazolo[4,5-d]pyrimidine-5,7-dione
CID 101404940
8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 39533757
3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 50841567
N-(2-chlorophenyl)-3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanylpropanamide
CID 50841542
8-bromo-9-[(5-bromo-2-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 27954450
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 706637
8-bromo-9-[(2,2-dichlorocyclopropyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 16617272
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 34527991
3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 50841566
8-bromo-1,3-dimethyl-9-propan-2-ylpurine-2,6-dione
CID 82463734

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione (CID 24685573) is 8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione is Cn1c(=O)c2nc(Br)n(CCc3ccccc3)c2n(C)c1=O.
What is the InChIKey of 8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione?
The InChIKey is USBSEMMYGOWVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O2/c1-18-12-11(13(21)19(2)15(18)22)17-14(16)20(12)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3.
What are the key properties of 8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione?
8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione has a molecular weight of 363.22 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 24685573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).