8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

C18H19BrN4O2 — CID 6448931

IUPAC8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(CC)c1=O
InChIInChI=1S/C18H19BrN4O2/c1-4-22-16-15(17(24)23(5-2)18(22)25)21(3)14(20-16)10-9-12-7-6-8-13(19)11-12/h6-11H,4-5H2,1-3H3/b10-9+
InChIKeyJJUJLNZUNIJSHZ-MDZDMXLPSA-N
MW403.28 g/mol
LogP2.87
Rot. Bonds4

About 8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (PubChem CID 6448931) has the molecular formula C18H19BrN4O2 and a molecular weight of 403.28 g/mol. Its IUPAC name is 8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
PubChem CID6448931
Molecular FormulaC18H19BrN4O2
Molecular Weight403.28 g/mol
Exact Mass402.07
IUPAC Name8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(CC)c1=O
InChIInChI=1S/C18H19BrN4O2/c1-4-22-16-15(17(24)23(5-2)18(22)25)21(3)14(20-16)10-9-12-7-6-8-13(19)11-12/h6-11H,4-5H2,1-3H3/b10-9+
InChIKeyJJUJLNZUNIJSHZ-MDZDMXLPSA-N
XLogP2.87
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074128
8-[(E)-2-(2,3-dihydroxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 135665339
8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 6448976
8-[2-(4-ethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074108
1,3-diethyl-7-methyl-8-[(E)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]ethenyl]purine-2,6-dione
CID 154943129
8-[2-(2,3-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074085
8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 54510556
1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
CID 171148344
1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione
CID 175091765
8-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074168
[2-acetyloxy-3-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate
CID 21460362
8-[(E)-2-(5-tert-butylthiophen-2-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 146071442

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (CID 6448931) is 8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(CC)c1=O.
What is the InChIKey of 8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The InChIKey is JJUJLNZUNIJSHZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H19BrN4O2/c1-4-22-16-15(17(24)23(5-2)18(22)25)21(3)14(20-16)10-9-12-7-6-8-13(19)11-12/h6-11H,4-5H2,1-3H3/b10-9+.
What are the key properties of 8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione has a molecular weight of 403.28 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 6448931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).