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

C11H14ClN5O2 — CID 73328762

IUPAC6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCCl
InChIInChI=1S/C11H14ClN5O2/c1-6-5-17-7-8(13-10(17)16(6)4-3-12)15(2)11(19)14-9(7)18/h5,7-8H,3-4H2,1-2H3,(H,14,18,19)
InChIKeyXAJYDKVGSFJTIR-UHFFFAOYSA-N
MW283.72 g/mol
LogP-0.05
Rot. Bonds2

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

6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73328762) has the molecular formula C11H14ClN5O2 and a molecular weight of 283.72 g/mol. Its IUPAC name is 6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73328762
Molecular FormulaC11H14ClN5O2
Molecular Weight283.72 g/mol
Exact Mass283.08
IUPAC Name6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCCl
InChIInChI=1S/C11H14ClN5O2/c1-6-5-17-7-8(13-10(17)16(6)4-3-12)15(2)11(19)14-9(7)18/h5,7-8H,3-4H2,1-2H3,(H,14,18,19)
InChIKeyXAJYDKVGSFJTIR-UHFFFAOYSA-N
XLogP-0.05
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-Dimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259411
6-(2-Chloroethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280249
6-(3-Ethoxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281639
4,7-Dimethyl-6-(2-pyrrolidin-1-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283817
6-[2-(Butylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284103
6-[2-(4-Ethylpiperazin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73328897
6-Hexyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73330093
6-(3-Chloropropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73435681
6-[2-(Dimethylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74441810
6-Butan-2-yl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74476857

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73328762) is 6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCCl.
What is the InChIKey of 6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is XAJYDKVGSFJTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5O2/c1-6-5-17-7-8(13-10(17)16(6)4-3-12)15(2)11(19)14-9(7)18/h5,7-8H,3-4H2,1-2H3,(H,14,18,19).
What are the key properties of 6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 283.72 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73328762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).