methyl 5-amino-1-hex-1-yn-3-yl-2-methylimidazole-4-carboxylate

C12H17N3O2 — CID 106223728

IUPACmethyl 5-amino-1-hex-1-yn-3-yl-2-methylimidazole-4-carboxylate
SMILESC#CC(CCC)n1c(C)nc(C(=O)OC)c1N
InChIInChI=1S/C12H17N3O2/c1-5-7-9(6-2)15-8(3)14-10(11(15)13)12(16)17-4/h2,9H,5,7,13H2,1,3-4H3
InChIKeyADAKLKQWNMNLAG-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.53
Rot. Bonds4

About methyl 5-amino-1-hex-1-yn-3-yl-2-methylimidazole-4-carboxylate

methyl 5-amino-1-hex-1-yn-3-yl-2-methylimidazole-4-carboxylate (PubChem CID 106223728) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is methyl 5-amino-1-hex-1-yn-3-yl-2-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-hex-1-yn-3-yl-2-methylimidazole-4-carboxylate
PubChem CID106223728
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Namemethyl 5-amino-1-hex-1-yn-3-yl-2-methylimidazole-4-carboxylate
SMILESC#CC(CCC)n1c(C)nc(C(=O)OC)c1N
InChIInChI=1S/C12H17N3O2/c1-5-7-9(6-2)15-8(3)14-10(11(15)13)12(16)17-4/h2,9H,5,7,13H2,1,3-4H3
InChIKeyADAKLKQWNMNLAG-UHFFFAOYSA-N
XLogP1.53
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-1-[1-(dimethylamino)propan-2-yl]-2-methylimidazole-4-carboxylate
CID 103545930
methyl 5-amino-1-(2-ethoxy-2-oxoethyl)-2-methylimidazole-4-carboxylate
CID 103544847
methyl 5-amino-1-(2-amino-2-oxoethyl)-2-methylimidazole-4-carboxylate
CID 103544391
ethyl 5-amino-1-[1-(dimethylamino)propan-2-yl]-2-methylimidazole-4-carboxylate
CID 82950242
methyl 5-amino-2-ethyl-1-(1-thiophen-2-ylbutyl)imidazole-4-carboxylate
CID 103544931
methyl 5-amino-2-methyl-1-piperidin-1-ylimidazole-4-carboxylate
CID 103545937
ethyl 5-amino-1-(2-ethylhexyl)-2-methylimidazole-4-carboxylate
CID 107817909
methyl 5-amino-1-[3-(ethylamino)-3-oxopropyl]-2-methylimidazole-4-carboxylate
CID 103546031
methyl 5-amino-1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylimidazole-4-carboxylate
CID 114162703
methyl 5-amino-2-methyl-1-(2-methylsulfanylethyl)imidazole-4-carboxylate
CID 103545530
methyl 5-amino-2-ethyl-1-[1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
CID 103545065
methyl 5-amino-1-[3-(methanesulfonamido)propyl]-2-methylimidazole-4-carboxylate
CID 106338365

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-hex-1-yn-3-yl-2-methylimidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-hex-1-yn-3-yl-2-methylimidazole-4-carboxylate (CID 106223728) is methyl 5-amino-1-hex-1-yn-3-yl-2-methylimidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-hex-1-yn-3-yl-2-methylimidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-hex-1-yn-3-yl-2-methylimidazole-4-carboxylate is C#CC(CCC)n1c(C)nc(C(=O)OC)c1N.
What is the InChIKey of methyl 5-amino-1-hex-1-yn-3-yl-2-methylimidazole-4-carboxylate?
The InChIKey is ADAKLKQWNMNLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-5-7-9(6-2)15-8(3)14-10(11(15)13)12(16)17-4/h2,9H,5,7,13H2,1,3-4H3.
What are the key properties of methyl 5-amino-1-hex-1-yn-3-yl-2-methylimidazole-4-carboxylate?
methyl 5-amino-1-hex-1-yn-3-yl-2-methylimidazole-4-carboxylate has a molecular weight of 235.29 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-hex-1-yn-3-yl-2-methylimidazole-4-carboxylate is sourced from PubChem (CID 106223728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).