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

C14H21N5O3 — CID 73281639

IUPAC6-(3-ethoxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCOCCCN1C(C)=CN2C1=NC1C2C(=O)NC(=O)N1C
InChIInChI=1S/C14H21N5O3/c1-4-22-7-5-6-18-9(2)8-19-10-11(15-13(18)19)17(3)14(21)16-12(10)20/h8,10-11H,4-7H2,1-3H3,(H,16,20,21)
InChIKeyHGMGDQQJBVMKEI-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.14
Rot. Bonds5

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

6-(3-ethoxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73281639) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 6-(3-ethoxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3-ethoxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73281639
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name6-(3-ethoxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCOCCCN1C(C)=CN2C1=NC1C2C(=O)NC(=O)N1C
InChIInChI=1S/C14H21N5O3/c1-4-22-7-5-6-18-9(2)8-19-10-11(15-13(18)19)17(3)14(21)16-12(10)20/h8,10-11H,4-7H2,1-3H3,(H,16,20,21)
InChIKeyHGMGDQQJBVMKEI-UHFFFAOYSA-N
XLogP0.14
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
4,7,8-Trimethyl-6-(2-methylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73257125
4,7-Dimethyl-6-(3-piperidin-1-ylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259127
4,7-Dimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259411
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
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-Chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73328762
4,7-Dimethyl-6-(2-piperidin-1-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73328896

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3-ethoxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73281639) is 6-(3-ethoxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3-ethoxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3-ethoxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CCOCCCN1C(C)=CN2C1=NC1C2C(=O)NC(=O)N1C.
What is the InChIKey of 6-(3-ethoxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is HGMGDQQJBVMKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-4-22-7-5-6-18-9(2)8-19-10-11(15-13(18)19)17(3)14(21)16-12(10)20/h8,10-11H,4-7H2,1-3H3,(H,16,20,21).
What are the key properties of 6-(3-ethoxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(3-ethoxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 307.35 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73281639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).