methyl 5-amino-1-(5-cyano-2-methylphenyl)imidazole-4-carboxylate

C13H12N4O2 — CID 103545288

IUPACmethyl 5-amino-1-(5-cyano-2-methylphenyl)imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(-c2cc(C#N)ccc2C)c1N
InChIInChI=1S/C13H12N4O2/c1-8-3-4-9(6-14)5-10(8)17-7-16-11(12(17)15)13(18)19-2/h3-5,7H,15H2,1-2H3
InChIKeyQFPBDVSGZKKURH-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.42
Rot. Bonds2

About methyl 5-amino-1-(5-cyano-2-methylphenyl)imidazole-4-carboxylate

methyl 5-amino-1-(5-cyano-2-methylphenyl)imidazole-4-carboxylate (PubChem CID 103545288) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is methyl 5-amino-1-(5-cyano-2-methylphenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-(5-cyano-2-methylphenyl)imidazole-4-carboxylate
PubChem CID103545288
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Namemethyl 5-amino-1-(5-cyano-2-methylphenyl)imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(-c2cc(C#N)ccc2C)c1N
InChIInChI=1S/C13H12N4O2/c1-8-3-4-9(6-14)5-10(8)17-7-16-11(12(17)15)13(18)19-2/h3-5,7H,15H2,1-2H3
InChIKeyQFPBDVSGZKKURH-UHFFFAOYSA-N
XLogP1.42
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-(5-cyano-2-methylphenyl)imidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-(5-cyano-2-methylphenyl)imidazole-4-carboxylate (CID 103545288) is methyl 5-amino-1-(5-cyano-2-methylphenyl)imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(5-cyano-2-methylphenyl)imidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-(5-cyano-2-methylphenyl)imidazole-4-carboxylate is COC(=O)c1ncn(-c2cc(C#N)ccc2C)c1N.
What is the InChIKey of methyl 5-amino-1-(5-cyano-2-methylphenyl)imidazole-4-carboxylate?
The InChIKey is QFPBDVSGZKKURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-8-3-4-9(6-14)5-10(8)17-7-16-11(12(17)15)13(18)19-2/h3-5,7H,15H2,1-2H3.
What are the key properties of methyl 5-amino-1-(5-cyano-2-methylphenyl)imidazole-4-carboxylate?
methyl 5-amino-1-(5-cyano-2-methylphenyl)imidazole-4-carboxylate has a molecular weight of 256.26 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-(5-cyano-2-methylphenyl)imidazole-4-carboxylate is sourced from PubChem (CID 103545288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).