methyl 4-(4,5-dicyanoimidazol-1-yl)-6-methylpyrimidine-2-carboxylate

C12H8N6O2 — CID 115945061

IUPACmethyl 4-(4,5-dicyanoimidazol-1-yl)-6-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(-n2cnc(C#N)c2C#N)n1
InChIInChI=1S/C12H8N6O2/c1-7-3-10(17-11(16-7)12(19)20-2)18-6-15-8(4-13)9(18)5-14/h3,6H,1-2H3
InChIKeyJKJROVWSVFEPMW-UHFFFAOYSA-N
MW268.24 g/mol
LogP0.50
Rot. Bonds2

About methyl 4-(4,5-dicyanoimidazol-1-yl)-6-methylpyrimidine-2-carboxylate

methyl 4-(4,5-dicyanoimidazol-1-yl)-6-methylpyrimidine-2-carboxylate (PubChem CID 115945061) has the molecular formula C12H8N6O2 and a molecular weight of 268.24 g/mol. Its IUPAC name is methyl 4-(4,5-dicyanoimidazol-1-yl)-6-methylpyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4,5-dicyanoimidazol-1-yl)-6-methylpyrimidine-2-carboxylate
PubChem CID115945061
Molecular FormulaC12H8N6O2
Molecular Weight268.24 g/mol
Exact Mass268.07
IUPAC Namemethyl 4-(4,5-dicyanoimidazol-1-yl)-6-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(-n2cnc(C#N)c2C#N)n1
InChIInChI=1S/C12H8N6O2/c1-7-3-10(17-11(16-7)12(19)20-2)18-6-15-8(4-13)9(18)5-14/h3,6H,1-2H3
InChIKeyJKJROVWSVFEPMW-UHFFFAOYSA-N
XLogP0.50
TPSA117.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,5-dicyanoimidazol-1-yl)-6-methylpyrimidine-2-carboxylate?
The IUPAC name of methyl 4-(4,5-dicyanoimidazol-1-yl)-6-methylpyrimidine-2-carboxylate (CID 115945061) is methyl 4-(4,5-dicyanoimidazol-1-yl)-6-methylpyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-(4,5-dicyanoimidazol-1-yl)-6-methylpyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-(4,5-dicyanoimidazol-1-yl)-6-methylpyrimidine-2-carboxylate is COC(=O)c1nc(C)cc(-n2cnc(C#N)c2C#N)n1.
What is the InChIKey of methyl 4-(4,5-dicyanoimidazol-1-yl)-6-methylpyrimidine-2-carboxylate?
The InChIKey is JKJROVWSVFEPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O2/c1-7-3-10(17-11(16-7)12(19)20-2)18-6-15-8(4-13)9(18)5-14/h3,6H,1-2H3.
What are the key properties of methyl 4-(4,5-dicyanoimidazol-1-yl)-6-methylpyrimidine-2-carboxylate?
methyl 4-(4,5-dicyanoimidazol-1-yl)-6-methylpyrimidine-2-carboxylate has a molecular weight of 268.24 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,5-dicyanoimidazol-1-yl)-6-methylpyrimidine-2-carboxylate is sourced from PubChem (CID 115945061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).