ethyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate

C13H17N5O4 — CID 78415749

IUPACethyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
SMILESCCOC(=O)CN1C(C)=CN2C1=NC1C2C(=O)NC(=O)N1C
InChIInChI=1S/C13H17N5O4/c1-4-22-8(19)6-17-7(2)5-18-9-10(14-12(17)18)16(3)13(21)15-11(9)20/h5,9-10H,4,6H2,1-3H3,(H,15,20,21)
InChIKeyLHKNLNHIYDARHA-UHFFFAOYSA-N
MW307.31 g/mol
LogP-0.73
Rot. Bonds3

About ethyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate

ethyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate (PubChem CID 78415749) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is ethyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
PubChem CID78415749
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Nameethyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
SMILESCCOC(=O)CN1C(C)=CN2C1=NC1C2C(=O)NC(=O)N1C
InChIInChI=1S/C13H17N5O4/c1-4-22-8(19)6-17-7(2)5-18-9-10(14-12(17)18)16(3)13(21)15-11(9)20/h5,9-10H,4,6H2,1-3H3,(H,15,20,21)
InChIKeyLHKNLNHIYDARHA-UHFFFAOYSA-N
XLogP-0.73
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate with MolForge

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Related Compounds

Methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate
CID 45053491
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-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281639
Ethyl 2-[4-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 73282238
Ethyl 4-[2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate
CID 73283843
Ethyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327370
6-[2-(2,6-Dimethylmorpholin-4-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73329112
6-[2-(Dimethylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74441810
Methyl 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
CID 74442402
6-Butan-2-yl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74483301
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate?
The IUPAC name of ethyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate (CID 78415749) is ethyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate.
What is the SMILES notation for ethyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate?
The canonical SMILES for ethyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate is CCOC(=O)CN1C(C)=CN2C1=NC1C2C(=O)NC(=O)N1C.
What is the InChIKey of ethyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate?
The InChIKey is LHKNLNHIYDARHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4/c1-4-22-8(19)6-17-7(2)5-18-9-10(14-12(17)18)16(3)13(21)15-11(9)20/h5,9-10H,4,6H2,1-3H3,(H,15,20,21).
What are the key properties of ethyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate?
ethyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate has a molecular weight of 307.31 g/mol, XLogP of -0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate is sourced from PubChem (CID 78415749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).