8-bromo-3-methyl-7-(2-oxo-1,2-diphenylethyl)purine-2,6-dione

C20H15BrN4O3 — CID 3319041

IUPAC8-bromo-3-methyl-7-(2-oxo-1,2-diphenylethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H15BrN4O3/c1-24-17-15(18(27)23-20(24)28)25(19(21)22-17)14(12-8-4-2-5-9-12)16(26)13-10-6-3-7-11-13/h2-11,14H,1H3,(H,23,27,28)
InChIKeyFORMGPCIPCXORA-UHFFFAOYSA-N
MW439.27 g/mol
LogP2.66
Rot. Bonds4

About 8-bromo-3-methyl-7-(2-oxo-1,2-diphenylethyl)purine-2,6-dione

8-bromo-3-methyl-7-(2-oxo-1,2-diphenylethyl)purine-2,6-dione (PubChem CID 3319041) has the molecular formula C20H15BrN4O3 and a molecular weight of 439.27 g/mol. Its IUPAC name is 8-bromo-3-methyl-7-(2-oxo-1,2-diphenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-3-methyl-7-(2-oxo-1,2-diphenylethyl)purine-2,6-dione
PubChem CID3319041
Molecular FormulaC20H15BrN4O3
Molecular Weight439.27 g/mol
Exact Mass438.03
IUPAC Name8-bromo-3-methyl-7-(2-oxo-1,2-diphenylethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H15BrN4O3/c1-24-17-15(18(27)23-20(24)28)25(19(21)22-17)14(12-8-4-2-5-9-12)16(26)13-10-6-3-7-11-13/h2-11,14H,1H3,(H,23,27,28)
InChIKeyFORMGPCIPCXORA-UHFFFAOYSA-N
XLogP2.66
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 3126123
8-bromo-3-methyl-7-(3-methyl-1-phenylsulfanylbutyl)purine-2,6-dione
CID 66754475
3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(1R)-1-phenylethyl]purine-2,6-dione
CID 6964323
8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1108953
7-(3-chlorobut-2-enyl)-3-methyl-8-phenacylsulfanylpurine-2,6-dione
CID 71961828
8-bromo-7-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-3-methylpurine-2,6-dione
CID 7007941
8-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 18593320
8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione
CID 3063551
3-methyl-8-[(4-methylanilino)methyl]-7-phenacylpurine-2,6-dione
CID 43840181
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione
CID 1409614
7-(2-hydroxy-2-phenylethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3159078

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methyl-7-(2-oxo-1,2-diphenylethyl)purine-2,6-dione?
The IUPAC name of 8-bromo-3-methyl-7-(2-oxo-1,2-diphenylethyl)purine-2,6-dione (CID 3319041) is 8-bromo-3-methyl-7-(2-oxo-1,2-diphenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-bromo-3-methyl-7-(2-oxo-1,2-diphenylethyl)purine-2,6-dione?
The canonical SMILES for 8-bromo-3-methyl-7-(2-oxo-1,2-diphenylethyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 8-bromo-3-methyl-7-(2-oxo-1,2-diphenylethyl)purine-2,6-dione?
The InChIKey is FORMGPCIPCXORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O3/c1-24-17-15(18(27)23-20(24)28)25(19(21)22-17)14(12-8-4-2-5-9-12)16(26)13-10-6-3-7-11-13/h2-11,14H,1H3,(H,23,27,28).
What are the key properties of 8-bromo-3-methyl-7-(2-oxo-1,2-diphenylethyl)purine-2,6-dione?
8-bromo-3-methyl-7-(2-oxo-1,2-diphenylethyl)purine-2,6-dione has a molecular weight of 439.27 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-7-(2-oxo-1,2-diphenylethyl)purine-2,6-dione is sourced from PubChem (CID 3319041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).