methyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanoate

C11H14N4O2 — CID 2862961

IUPACmethyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanoate
SMILESCOC(=O)C(C)N(C#N)c1nc(C)cc(C)n1
InChIInChI=1S/C11H14N4O2/c1-7-5-8(2)14-11(13-7)15(6-12)9(3)10(16)17-4/h5,9H,1-4H3
InChIKeyCLGIXXUWUYJXQO-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.94
Rot. Bonds3

About methyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanoate

methyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanoate (PubChem CID 2862961) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is methyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanoate
PubChem CID2862961
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Namemethyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanoate
SMILESCOC(=O)C(C)N(C#N)c1nc(C)cc(C)n1
InChIInChI=1S/C11H14N4O2/c1-7-5-8(2)14-11(13-7)15(6-12)9(3)10(16)17-4/h5,9H,1-4H3
InChIKeyCLGIXXUWUYJXQO-UHFFFAOYSA-N
XLogP0.94
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanoate?
The IUPAC name of methyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanoate (CID 2862961) is methyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanoate.
What is the SMILES notation for methyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanoate?
The canonical SMILES for methyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanoate is COC(=O)C(C)N(C#N)c1nc(C)cc(C)n1.
What is the InChIKey of methyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanoate?
The InChIKey is CLGIXXUWUYJXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-7-5-8(2)14-11(13-7)15(6-12)9(3)10(16)17-4/h5,9H,1-4H3.
What are the key properties of methyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanoate?
methyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanoate has a molecular weight of 234.26 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanoate is sourced from PubChem (CID 2862961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).