2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetohydrazide

C12H17N7O3 — CID 73258877

IUPAC2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetohydrazide
SMILESCC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CC(=O)NN
InChIInChI=1S/C12H17N7O3/c1-5-6(2)19-8-9(17(3)12(22)15-10(8)21)14-11(19)18(5)4-7(20)16-13/h8-9H,4,13H2,1-3H3,(H,16,20)(H,15,21,22)
InChIKeyZUGXIHFBIBMHTH-UHFFFAOYSA-N
MW307.31 g/mol
LogP-1.91
Rot. Bonds2

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

2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetohydrazide (PubChem CID 73258877) has the molecular formula C12H17N7O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetohydrazide.

Molecular Properties

Compound Name2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetohydrazide
PubChem CID73258877
Molecular FormulaC12H17N7O3
Molecular Weight307.31 g/mol
Exact Mass307.14
IUPAC Name2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetohydrazide
SMILESCC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CC(=O)NN
InChIInChI=1S/C12H17N7O3/c1-5-6(2)19-8-9(17(3)12(22)15-10(8)21)14-11(19)18(5)4-7(20)16-13/h8-9H,4,13H2,1-3H3,(H,16,20)(H,15,21,22)
InChIKeyZUGXIHFBIBMHTH-UHFFFAOYSA-N
XLogP-1.91
TPSA123.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 5-1.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,7,8-Trimethyl-6-(2-methylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73257125
2-(4,7-Dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetohydrazide
CID 73259043
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-Hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280926
6-[2-(4-Ethylpiperazin-1-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284273
4,7,8-Trimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73327754
8-(2-bromoethyl)-1,6,7-trimethyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
CID 73435378
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
6-[3-(Dimethylamino)propyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74476897
6-Butan-2-yl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74483301

Frequently Asked Questions

What is the IUPAC name of 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetohydrazide?
The IUPAC name of 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetohydrazide (CID 73258877) is 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetohydrazide.
What is the SMILES notation for 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetohydrazide?
The canonical SMILES for 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetohydrazide is CC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CC(=O)NN.
What is the InChIKey of 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetohydrazide?
The InChIKey is ZUGXIHFBIBMHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7O3/c1-5-6(2)19-8-9(17(3)12(22)15-10(8)21)14-11(19)18(5)4-7(20)16-13/h8-9H,4,13H2,1-3H3,(H,16,20)(H,15,21,22).
What are the key properties of 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetohydrazide?
2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetohydrazide has a molecular weight of 307.31 g/mol, XLogP of -1.91, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetohydrazide is sourced from PubChem (CID 73258877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).