5-amino-1-[(E)-3-methyl-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]imidazole-4-carboxamide

C13H22N4O2 — CID 6340817

IUPAC5-amino-1-[(E)-3-methyl-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]imidazole-4-carboxamide
SMILESC/C(=C\Cn1cnc(C(N)=O)c1N)COC(C)(C)C
InChIInChI=1S/C13H22N4O2/c1-9(7-19-13(2,3)4)5-6-17-8-16-10(11(17)14)12(15)18/h5,8H,6-7,14H2,1-4H3,(H2,15,18)/b9-5+
InChIKeyVNQGQEMESDRMPU-WEVVVXLNSA-N
MW266.35 g/mol
LogP1.33
Rot. Bonds5

About 5-amino-1-[(E)-3-methyl-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]imidazole-4-carboxamide

5-amino-1-[(E)-3-methyl-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]imidazole-4-carboxamide (PubChem CID 6340817) has the molecular formula C13H22N4O2 and a molecular weight of 266.35 g/mol. Its IUPAC name is 5-amino-1-[(E)-3-methyl-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(E)-3-methyl-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]imidazole-4-carboxamide
PubChem CID6340817
Molecular FormulaC13H22N4O2
Molecular Weight266.35 g/mol
Exact Mass266.17
IUPAC Name5-amino-1-[(E)-3-methyl-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]imidazole-4-carboxamide
SMILESC/C(=C\Cn1cnc(C(N)=O)c1N)COC(C)(C)C
InChIInChI=1S/C13H22N4O2/c1-9(7-19-13(2,3)4)5-6-17-8-16-10(11(17)14)12(15)18/h5,8H,6-7,14H2,1-4H3,(H2,15,18)/b9-5+
InChIKeyVNQGQEMESDRMPU-WEVVVXLNSA-N
XLogP1.33
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-amino-1-[(E)-3-methyl-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]imidazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(E)-3-methyl-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]imidazole-4-carboxamide (CID 6340817) is 5-amino-1-[(E)-3-methyl-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]imidazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(E)-3-methyl-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]imidazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(E)-3-methyl-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]imidazole-4-carboxamide is C/C(=C\Cn1cnc(C(N)=O)c1N)COC(C)(C)C.
What is the InChIKey of 5-amino-1-[(E)-3-methyl-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]imidazole-4-carboxamide?
The InChIKey is VNQGQEMESDRMPU-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-9(7-19-13(2,3)4)5-6-17-8-16-10(11(17)14)12(15)18/h5,8H,6-7,14H2,1-4H3,(H2,15,18)/b9-5+.
What are the key properties of 5-amino-1-[(E)-3-methyl-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]imidazole-4-carboxamide?
5-amino-1-[(E)-3-methyl-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]imidazole-4-carboxamide has a molecular weight of 266.35 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(E)-3-methyl-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]imidazole-4-carboxamide is sourced from PubChem (CID 6340817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).