ethyl 2-[(6-imidazol-1-yl-3-pyridinyl)amino]-2-oxoacetate

C12H12N4O3 — CID 90564814

IUPACethyl 2-[(6-imidazol-1-yl-3-pyridinyl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(-n2ccnc2)nc1
InChIInChI=1S/C12H12N4O3/c1-2-19-12(18)11(17)15-9-3-4-10(14-7-9)16-6-5-13-8-16/h3-8H,2H2,1H3,(H,15,17)
InChIKeyLICRUWQVXVMTSZ-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.77
Rot. Bonds3

About ethyl 2-[(6-imidazol-1-yl-3-pyridinyl)amino]-2-oxoacetate

ethyl 2-[(6-imidazol-1-yl-3-pyridinyl)amino]-2-oxoacetate (PubChem CID 90564814) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is ethyl 2-[(6-imidazol-1-yl-3-pyridinyl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(6-imidazol-1-yl-3-pyridinyl)amino]-2-oxoacetate
PubChem CID90564814
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Nameethyl 2-[(6-imidazol-1-yl-3-pyridinyl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(-n2ccnc2)nc1
InChIInChI=1S/C12H12N4O3/c1-2-19-12(18)11(17)15-9-3-4-10(14-7-9)16-6-5-13-8-16/h3-8H,2H2,1H3,(H,15,17)
InChIKeyLICRUWQVXVMTSZ-UHFFFAOYSA-N
XLogP0.77
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-imidazol-1-ylanilino)-2-oxoacetate
CID 19438777
N-(6-imidazol-1-yl-3-pyridinyl)butanamide
CID 35437719
2-bromo-N-(6-imidazol-1-yl-3-pyridinyl)butanamide
CID 62855029
N-(6-imidazol-1-yl-3-pyridinyl)-2-methylpropanamide
CID 35437698
2-amino-N-(6-imidazol-1-yl-3-pyridinyl)-3-methoxypropanamide
CID 81082774
2-(cyclopropylmethylamino)-N-(6-imidazol-1-yl-3-pyridinyl)acetamide
CID 60867461
2-(aminomethyl)-N-(6-imidazol-1-yl-3-pyridinyl)pentanamide
CID 65225245
1-(6-imidazol-1-yl-3-pyridinyl)-3-(3-methylpentan-2-yl)thiourea
CID 18953574
1-(4-chlorophenyl)-3-(6-imidazol-1-yl-3-pyridinyl)urea
CID 90564862
6-imidazol-1-yl-N-propylpyridin-3-amine
CID 43710767
N-(6-imidazol-1-yl-3-pyridinyl)-1H-pyrazole-4-carboxamide
CID 60965851
N-(6-imidazol-1-yl-3-pyridinyl)-4-(methylamino)butanamide;dihydrochloride
CID 119846827

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-imidazol-1-yl-3-pyridinyl)amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(6-imidazol-1-yl-3-pyridinyl)amino]-2-oxoacetate (CID 90564814) is ethyl 2-[(6-imidazol-1-yl-3-pyridinyl)amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(6-imidazol-1-yl-3-pyridinyl)amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(6-imidazol-1-yl-3-pyridinyl)amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1ccc(-n2ccnc2)nc1.
What is the InChIKey of ethyl 2-[(6-imidazol-1-yl-3-pyridinyl)amino]-2-oxoacetate?
The InChIKey is LICRUWQVXVMTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-2-19-12(18)11(17)15-9-3-4-10(14-7-9)16-6-5-13-8-16/h3-8H,2H2,1H3,(H,15,17).
What are the key properties of ethyl 2-[(6-imidazol-1-yl-3-pyridinyl)amino]-2-oxoacetate?
ethyl 2-[(6-imidazol-1-yl-3-pyridinyl)amino]-2-oxoacetate has a molecular weight of 260.25 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-imidazol-1-yl-3-pyridinyl)amino]-2-oxoacetate is sourced from PubChem (CID 90564814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).