1-but-2-ynyl-4-methyl-2-piperazin-1-yl-4H-imidazol-5-one

C12H18N4O — CID 91609963

IUPAC1-but-2-ynyl-4-methyl-2-piperazin-1-yl-4H-imidazol-5-one
SMILESCC#CCN1C(=O)C(C)N=C1N1CCNCC1
InChIInChI=1S/C12H18N4O/c1-3-4-7-16-11(17)10(2)14-12(16)15-8-5-13-6-9-15/h10,13H,5-9H2,1-2H3
InChIKeyYBHXAIFIFGKJCF-UHFFFAOYSA-N
MW234.30 g/mol
LogP-0.50
Rot. Bonds1

About 1-but-2-ynyl-4-methyl-2-piperazin-1-yl-4H-imidazol-5-one

1-but-2-ynyl-4-methyl-2-piperazin-1-yl-4H-imidazol-5-one (PubChem CID 91609963) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-but-2-ynyl-4-methyl-2-piperazin-1-yl-4H-imidazol-5-one.

Molecular Properties

Compound Name1-but-2-ynyl-4-methyl-2-piperazin-1-yl-4H-imidazol-5-one
PubChem CID91609963
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name1-but-2-ynyl-4-methyl-2-piperazin-1-yl-4H-imidazol-5-one
SMILESCC#CCN1C(=O)C(C)N=C1N1CCNCC1
InChIInChI=1S/C12H18N4O/c1-3-4-7-16-11(17)10(2)14-12(16)15-8-5-13-6-9-15/h10,13H,5-9H2,1-2H3
InChIKeyYBHXAIFIFGKJCF-UHFFFAOYSA-N
XLogP-0.50
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylacetamide
CID 109379126
N-(3-fluoropropyl)-N'-methyl-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carboximidamide
CID 109643061
3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylpropanamide
CID 10729747
3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 45272369
N-(2-acetamido-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl)-3-amino-N-methylpropanamide
CID 59093099
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-methylacetamide
CID 59121523
1-[4-(4,5-dihydro-1H-imidazol-2-yl)piperazin-1-yl]ethanone
CID 90791666
1-but-2-ynyl-2-piperazin-1-yl-4H-imidazol-5-one
CID 91438911
N-(C-piperazin-1-yl-N-propylcarbonimidoyl)propanamide
CID 122608808
3-propan-2-yl-5,7-dihydro-4H-purine-2,6-dione
CID 137418846
1-[(3R)-1-(2-aminoacetyl)piperidin-3-yl]-2-methylguanidine
CID 143219836

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynyl-4-methyl-2-piperazin-1-yl-4H-imidazol-5-one?
The IUPAC name of 1-but-2-ynyl-4-methyl-2-piperazin-1-yl-4H-imidazol-5-one (CID 91609963) is 1-but-2-ynyl-4-methyl-2-piperazin-1-yl-4H-imidazol-5-one.
What is the SMILES notation for 1-but-2-ynyl-4-methyl-2-piperazin-1-yl-4H-imidazol-5-one?
The canonical SMILES for 1-but-2-ynyl-4-methyl-2-piperazin-1-yl-4H-imidazol-5-one is CC#CCN1C(=O)C(C)N=C1N1CCNCC1.
What is the InChIKey of 1-but-2-ynyl-4-methyl-2-piperazin-1-yl-4H-imidazol-5-one?
The InChIKey is YBHXAIFIFGKJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-3-4-7-16-11(17)10(2)14-12(16)15-8-5-13-6-9-15/h10,13H,5-9H2,1-2H3.
What are the key properties of 1-but-2-ynyl-4-methyl-2-piperazin-1-yl-4H-imidazol-5-one?
1-but-2-ynyl-4-methyl-2-piperazin-1-yl-4H-imidazol-5-one has a molecular weight of 234.30 g/mol, XLogP of -0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-4-methyl-2-piperazin-1-yl-4H-imidazol-5-one is sourced from PubChem (CID 91609963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).