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

C17H26N6O3 — CID 73329112

IUPAC6-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCN1CC(C)OC(C)C1
InChIInChI=1S/C17H26N6O3/c1-10-7-23-13-14(20(4)17(25)19-15(13)24)18-16(23)22(10)6-5-21-8-11(2)26-12(3)9-21/h7,11-14H,5-6,8-9H2,1-4H3,(H,19,24,25)
InChIKeyCAVSTDWRIOPUIX-UHFFFAOYSA-N
MW362.43 g/mol
LogP-0.18
Rot. Bonds3

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

6-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73329112) has the molecular formula C17H26N6O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 6-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73329112
Molecular FormulaC17H26N6O3
Molecular Weight362.43 g/mol
Exact Mass362.21
IUPAC Name6-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCN1CC(C)OC(C)C1
InChIInChI=1S/C17H26N6O3/c1-10-7-23-13-14(20(4)17(25)19-15(13)24)18-16(23)22(10)6-5-21-8-11(2)26-12(3)9-21/h7,11-14H,5-6,8-9H2,1-4H3,(H,19,24,25)
InChIKeyCAVSTDWRIOPUIX-UHFFFAOYSA-N
XLogP-0.18
TPSA80.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281639
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-(2,6-Dimethylmorpholin-4-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284275
2-[4-[7-(2-Ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide
CID 73327412
4,7-Dimethyl-6-(2-piperidin-1-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73328896
6-[2-(4-Ethylpiperazin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73328897
4,7-Dimethyl-6-(oxolan-2-ylmethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74680115
4,7-Dimethyl-6-(3-morpholin-4-ylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74690415
4,7,8-Trimethyl-6-(3-morpholin-4-ylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74690417
Methyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
CID 75117408

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73329112) is 6-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCN1CC(C)OC(C)C1.
What is the InChIKey of 6-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is CAVSTDWRIOPUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O3/c1-10-7-23-13-14(20(4)17(25)19-15(13)24)18-16(23)22(10)6-5-21-8-11(2)26-12(3)9-21/h7,11-14H,5-6,8-9H2,1-4H3,(H,19,24,25).
What are the key properties of 6-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 362.43 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73329112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).