3a,6a-dimethyl-4,6-bis(prop-2-enyl)-1,3-dihydroimidazo[4,5-d]imidazole-2,5-dione

C12H18N4O2 — CID 122583245

IUPAC3a,6a-dimethyl-4,6-bis(prop-2-enyl)-1,3-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESC=CCN1C(=O)N(CC=C)C2(C)NC(=O)NC12C
InChIInChI=1S/C12H18N4O2/c1-5-7-15-10(18)16(8-6-2)12(4)11(15,3)13-9(17)14-12/h5-6H,1-2,7-8H2,3-4H3,(H2,13,14,17)
InChIKeyHSEOAXSTWHXMBK-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.84
Rot. Bonds4

About 3a,6a-dimethyl-4,6-bis(prop-2-enyl)-1,3-dihydroimidazo[4,5-d]imidazole-2,5-dione

3a,6a-dimethyl-4,6-bis(prop-2-enyl)-1,3-dihydroimidazo[4,5-d]imidazole-2,5-dione (PubChem CID 122583245) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3a,6a-dimethyl-4,6-bis(prop-2-enyl)-1,3-dihydroimidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name3a,6a-dimethyl-4,6-bis(prop-2-enyl)-1,3-dihydroimidazo[4,5-d]imidazole-2,5-dione
PubChem CID122583245
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name3a,6a-dimethyl-4,6-bis(prop-2-enyl)-1,3-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESC=CCN1C(=O)N(CC=C)C2(C)NC(=O)NC12C
InChIInChI=1S/C12H18N4O2/c1-5-7-15-10(18)16(8-6-2)12(4)11(15,3)13-9(17)14-12/h5-6H,1-2,7-8H2,3-4H3,(H2,13,14,17)
InChIKeyHSEOAXSTWHXMBK-UHFFFAOYSA-N
XLogP0.84
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3a,6a-dimethyl-4,6-bis(prop-2-enyl)-1,3-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of 3a,6a-dimethyl-4,6-bis(prop-2-enyl)-1,3-dihydroimidazo[4,5-d]imidazole-2,5-dione (CID 122583245) is 3a,6a-dimethyl-4,6-bis(prop-2-enyl)-1,3-dihydroimidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for 3a,6a-dimethyl-4,6-bis(prop-2-enyl)-1,3-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for 3a,6a-dimethyl-4,6-bis(prop-2-enyl)-1,3-dihydroimidazo[4,5-d]imidazole-2,5-dione is C=CCN1C(=O)N(CC=C)C2(C)NC(=O)NC12C.
What is the InChIKey of 3a,6a-dimethyl-4,6-bis(prop-2-enyl)-1,3-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is HSEOAXSTWHXMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-5-7-15-10(18)16(8-6-2)12(4)11(15,3)13-9(17)14-12/h5-6H,1-2,7-8H2,3-4H3,(H2,13,14,17).
What are the key properties of 3a,6a-dimethyl-4,6-bis(prop-2-enyl)-1,3-dihydroimidazo[4,5-d]imidazole-2,5-dione?
3a,6a-dimethyl-4,6-bis(prop-2-enyl)-1,3-dihydroimidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 250.30 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6a-dimethyl-4,6-bis(prop-2-enyl)-1,3-dihydroimidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 122583245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).