8-(4-bromobut-1-enyl)-3-methyl-7H-purine-2,6-dione

C10H11BrN4O2 — CID 170498215

IUPAC8-(4-bromobut-1-enyl)-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(C=CCCBr)nc21
InChIInChI=1S/C10H11BrN4O2/c1-15-8-7(9(16)14-10(15)17)12-6(13-8)4-2-3-5-11/h2,4H,3,5H2,1H3,(H,12,13)(H,14,16,17)
InChIKeyBYVMAUCRPSQSFX-UHFFFAOYSA-N
MW299.13 g/mol
LogP0.75
Rot. Bonds3

About 8-(4-bromobut-1-enyl)-3-methyl-7H-purine-2,6-dione

8-(4-bromobut-1-enyl)-3-methyl-7H-purine-2,6-dione (PubChem CID 170498215) has the molecular formula C10H11BrN4O2 and a molecular weight of 299.13 g/mol. Its IUPAC name is 8-(4-bromobut-1-enyl)-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(4-bromobut-1-enyl)-3-methyl-7H-purine-2,6-dione
PubChem CID170498215
Molecular FormulaC10H11BrN4O2
Molecular Weight299.13 g/mol
Exact Mass298.01
IUPAC Name8-(4-bromobut-1-enyl)-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(C=CCCBr)nc21
InChIInChI=1S/C10H11BrN4O2/c1-15-8-7(9(16)14-10(15)17)12-6(13-8)4-2-3-5-11/h2,4H,3,5H2,1H3,(H,12,13)(H,14,16,17)
InChIKeyBYVMAUCRPSQSFX-UHFFFAOYSA-N
XLogP0.75
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 8-(4-bromobut-1-enyl)-3-methyl-7H-purine-2,6-dione with MolForge

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Related Compounds

8-(3-chloroprop-1-enyl)-3-methyl-7H-purine-2,6-dione
CID 169478060
S-[4-(3-methyl-2,6-dioxo-7H-purin-8-yl)but-3-enyl] ethanethioate
CID 170480902
8-butyl-3-methyl-7H-purine-2,6-dione
CID 112568989
3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione
CID 3103863
3-methyl-8-methylsulfanyl-7H-purine-2,6-dione
CID 130009999
3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
CID 112569071
8-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-7H-purine-2,6-dione
CID 112569040
1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid
CID 23422189
3-methyl-8-morpholin-4-yl-7H-purine-2,6-dione
CID 840608
3-methyl-8-(3-sulfanylprop-1-ynyl)-7H-purine-2,6-dione
CID 169487336
S-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805396
3-methyl-8-[(E)-2-phenylethenyl]-6-sulfanylidene-7H-purin-2-one
CID 10989733

Frequently Asked Questions

What is the IUPAC name of 8-(4-bromobut-1-enyl)-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-(4-bromobut-1-enyl)-3-methyl-7H-purine-2,6-dione (CID 170498215) is 8-(4-bromobut-1-enyl)-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(4-bromobut-1-enyl)-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(4-bromobut-1-enyl)-3-methyl-7H-purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2[nH]c(C=CCCBr)nc21.
What is the InChIKey of 8-(4-bromobut-1-enyl)-3-methyl-7H-purine-2,6-dione?
The InChIKey is BYVMAUCRPSQSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4O2/c1-15-8-7(9(16)14-10(15)17)12-6(13-8)4-2-3-5-11/h2,4H,3,5H2,1H3,(H,12,13)(H,14,16,17).
What are the key properties of 8-(4-bromobut-1-enyl)-3-methyl-7H-purine-2,6-dione?
8-(4-bromobut-1-enyl)-3-methyl-7H-purine-2,6-dione has a molecular weight of 299.13 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromobut-1-enyl)-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 170498215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).