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

C12H17N5O3 — CID 78369537

IUPAC6-(2-methoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOCCN1C(C)=CN2C1=NC1C2C(=O)NC(=O)N1C
InChIInChI=1S/C12H17N5O3/c1-7-6-17-8-9(15(2)12(19)14-10(8)18)13-11(17)16(7)4-5-20-3/h6,8-9H,4-5H2,1-3H3,(H,14,18,19)
InChIKeyAUBXTROZBUDEJK-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.64
Rot. Bonds3

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

6-(2-methoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78369537) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 6-(2-methoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2-methoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID78369537
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name6-(2-methoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOCCN1C(C)=CN2C1=NC1C2C(=O)NC(=O)N1C
InChIInChI=1S/C12H17N5O3/c1-7-6-17-8-9(15(2)12(19)14-10(8)18)13-11(17)16(7)4-5-20-3/h6,8-9H,4-5H2,1-3H3,(H,14,18,19)
InChIKeyAUBXTROZBUDEJK-UHFFFAOYSA-N
XLogP-0.64
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Ethyl 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
CID 73280503
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
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
Ethyl 4-[2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate
CID 73283843
6-[2-(Butylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284103
6-[2-(2,6-Dimethylmorpholin-4-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284275
6-[2-(4-Ethylpiperazin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73328897

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2-methoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 78369537) is 6-(2-methoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2-methoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2-methoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is COCCN1C(C)=CN2C1=NC1C2C(=O)NC(=O)N1C.
What is the InChIKey of 6-(2-methoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is AUBXTROZBUDEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-7-6-17-8-9(15(2)12(19)14-10(8)18)13-11(17)16(7)4-5-20-3/h6,8-9H,4-5H2,1-3H3,(H,14,18,19).
What are the key properties of 6-(2-methoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(2-methoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 279.30 g/mol, XLogP of -0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78369537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).