6-(2-bromoethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C12H16BrN5O2 — CID 73435378

IUPAC6-(2-bromoethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CCBr
InChIInChI=1S/C12H16BrN5O2/c1-6-7(2)18-8-9(14-11(18)17(6)5-4-13)16(3)12(20)15-10(8)19/h8-9H,4-5H2,1-3H3,(H,15,19,20)
InChIKeyWDCLFJSCVMBYJV-UHFFFAOYSA-N
MW342.20 g/mol
LogP0.50
Rot. Bonds2

About 6-(2-bromoethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-(2-bromoethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73435378) has the molecular formula C12H16BrN5O2 and a molecular weight of 342.20 g/mol. Its IUPAC name is 6-(2-bromoethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2-bromoethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73435378
Molecular FormulaC12H16BrN5O2
Molecular Weight342.20 g/mol
Exact Mass341.05
IUPAC Name6-(2-bromoethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CCBr
InChIInChI=1S/C12H16BrN5O2/c1-6-7(2)18-8-9(14-11(18)17(6)5-4-13)16(3)12(20)15-10(8)19/h8-9H,4-5H2,1-3H3,(H,15,19,20)
InChIKeyWDCLFJSCVMBYJV-UHFFFAOYSA-N
XLogP0.50
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(2-bromoethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

8-Bromo-7-butyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 44508178
2-[8-(Dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
CID 45053504
4,6,7-Trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73165284
4,7-Dimethyl-6-(2-methylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73256962
4,7,8-Trimethyl-6-(2-methylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73257125
4,7,8-Trimethyl-6-(3-piperidin-1-ylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73258412
2-(4,7,8-Trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetohydrazide
CID 73258877
6-[3-(Azepan-1-yl)propyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259686
8-Bromo-7-(2-bromopropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 73279160
6-(2-Chloroethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280249
6-(3-Ethoxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280902
6-Butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280924

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromoethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2-bromoethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73435378) is 6-(2-bromoethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2-bromoethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2-bromoethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CCBr.
What is the InChIKey of 6-(2-bromoethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is WDCLFJSCVMBYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5O2/c1-6-7(2)18-8-9(14-11(18)17(6)5-4-13)16(3)12(20)15-10(8)19/h8-9H,4-5H2,1-3H3,(H,15,19,20).
What are the key properties of 6-(2-bromoethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(2-bromoethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 342.20 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromoethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73435378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).