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

C10H12N4O2 — CID 694914

IUPACmethyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]acetate
SMILESCOC(=O)CN(C#N)c1nc(C)cc(C)n1
InChIInChI=1S/C10H12N4O2/c1-7-4-8(2)13-10(12-7)14(6-11)5-9(15)16-3/h4H,5H2,1-3H3
InChIKeyBKGOBWVSIRLETM-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.55
Rot. Bonds3

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

methyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]acetate (PubChem CID 694914) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is methyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]acetate
PubChem CID694914
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Namemethyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]acetate
SMILESCOC(=O)CN(C#N)c1nc(C)cc(C)n1
InChIInChI=1S/C10H12N4O2/c1-7-4-8(2)13-10(12-7)14(6-11)5-9(15)16-3/h4H,5H2,1-3H3
InChIKeyBKGOBWVSIRLETM-UHFFFAOYSA-N
XLogP0.55
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.55
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]acetate?
The IUPAC name of methyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]acetate (CID 694914) is methyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]acetate.
What is the SMILES notation for methyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]acetate?
The canonical SMILES for methyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]acetate is COC(=O)CN(C#N)c1nc(C)cc(C)n1.
What is the InChIKey of methyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]acetate?
The InChIKey is BKGOBWVSIRLETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-7-4-8(2)13-10(12-7)14(6-11)5-9(15)16-3/h4H,5H2,1-3H3.
What are the key properties of methyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]acetate?
methyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]acetate has a molecular weight of 220.23 g/mol, XLogP of 0.55, 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]acetate is sourced from PubChem (CID 694914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).