methyl 3-(5-cyano-4-methyl-2-pyridinyl)-2-oxo-1H-imidazole-5-carboxylate

C12H10N4O3 — CID 134523808

IUPACmethyl 3-(5-cyano-4-methyl-2-pyridinyl)-2-oxo-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cn(-c2cc(C)c(C#N)cn2)c(=O)[nH]1
InChIInChI=1S/C12H10N4O3/c1-7-3-10(14-5-8(7)4-13)16-6-9(11(17)19-2)15-12(16)18/h3,5-6H,1-2H3,(H,15,18)
InChIKeySSXJBURGUORAJO-UHFFFAOYSA-N
MW258.24 g/mol
LogP0.53
Rot. Bonds2

About methyl 3-(5-cyano-4-methyl-2-pyridinyl)-2-oxo-1H-imidazole-5-carboxylate

methyl 3-(5-cyano-4-methyl-2-pyridinyl)-2-oxo-1H-imidazole-5-carboxylate (PubChem CID 134523808) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is methyl 3-(5-cyano-4-methyl-2-pyridinyl)-2-oxo-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-cyano-4-methyl-2-pyridinyl)-2-oxo-1H-imidazole-5-carboxylate
PubChem CID134523808
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Namemethyl 3-(5-cyano-4-methyl-2-pyridinyl)-2-oxo-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cn(-c2cc(C)c(C#N)cn2)c(=O)[nH]1
InChIInChI=1S/C12H10N4O3/c1-7-3-10(14-5-8(7)4-13)16-6-9(11(17)19-2)15-12(16)18/h3,5-6H,1-2H3,(H,15,18)
InChIKeySSXJBURGUORAJO-UHFFFAOYSA-N
XLogP0.53
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-acetyltriazol-2-yl)-4-methylpyridine-3-carbonitrile
CID 134523645
6-[4-(hydroxymethyl)-3-methyl-2-oxoimidazol-1-yl]-4-methoxypyridine-3-carbonitrile
CID 137350960
ethane;methyl 5-cyano-6-methylpyridine-3-carboxylate
CID 164905739
6-[4-(hydroxymethyl)-5-methyltriazol-2-yl]-4-methylpyridine-3-carbonitrile
CID 134523720
methyl 3-cyano-5-methyl-1H-pyrrole-2-carboxylate
CID 10797098
6-[4-(2-hydroxyethyl)pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 134531443
1-(5-cyano-4-methyl-2-pyridinyl)-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 155951687
methyl 3-amino-4-cyano-1-(5,6-dimethyl-1H-benzimidazol-4-yl)pyrrole-2-carboxylate
CID 168546543
methyl 5-cyano-1H-imidazole-2-carboxylate
CID 55253764
methyl 5-cyano-6-iodopyridine-3-carboxylate
CID 164905377
6-(4-formyl-2-hydroxypyrrolidin-1-yl)-4-methylpyridine-3-carbonitrile
CID 146481730
6-(3,4-dimethyl-2-methylideneimidazol-1-yl)-4-methylpyridine-3-carbonitrile
CID 166906107

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-cyano-4-methyl-2-pyridinyl)-2-oxo-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 3-(5-cyano-4-methyl-2-pyridinyl)-2-oxo-1H-imidazole-5-carboxylate (CID 134523808) is methyl 3-(5-cyano-4-methyl-2-pyridinyl)-2-oxo-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 3-(5-cyano-4-methyl-2-pyridinyl)-2-oxo-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 3-(5-cyano-4-methyl-2-pyridinyl)-2-oxo-1H-imidazole-5-carboxylate is COC(=O)c1cn(-c2cc(C)c(C#N)cn2)c(=O)[nH]1.
What is the InChIKey of methyl 3-(5-cyano-4-methyl-2-pyridinyl)-2-oxo-1H-imidazole-5-carboxylate?
The InChIKey is SSXJBURGUORAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c1-7-3-10(14-5-8(7)4-13)16-6-9(11(17)19-2)15-12(16)18/h3,5-6H,1-2H3,(H,15,18).
What are the key properties of methyl 3-(5-cyano-4-methyl-2-pyridinyl)-2-oxo-1H-imidazole-5-carboxylate?
methyl 3-(5-cyano-4-methyl-2-pyridinyl)-2-oxo-1H-imidazole-5-carboxylate has a molecular weight of 258.24 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-cyano-4-methyl-2-pyridinyl)-2-oxo-1H-imidazole-5-carboxylate is sourced from PubChem (CID 134523808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).