ethyl 2-cyano-2-(4-methylpyrimidin-2-yl)acetate

C10H11N3O2 — CID 13289230

IUPACethyl 2-cyano-2-(4-methylpyrimidin-2-yl)acetate
SMILESCCOC(=O)C(C#N)c1nccc(C)n1
InChIInChI=1S/C10H11N3O2/c1-3-15-10(14)8(6-11)9-12-5-4-7(2)13-9/h4-5,8H,3H2,1-2H3
InChIKeyZGNBFHVOEPNPAP-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.96
Rot. Bonds3

About ethyl 2-cyano-2-(4-methylpyrimidin-2-yl)acetate

ethyl 2-cyano-2-(4-methylpyrimidin-2-yl)acetate (PubChem CID 13289230) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is ethyl 2-cyano-2-(4-methylpyrimidin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(4-methylpyrimidin-2-yl)acetate
PubChem CID13289230
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Nameethyl 2-cyano-2-(4-methylpyrimidin-2-yl)acetate
SMILESCCOC(=O)C(C#N)c1nccc(C)n1
InChIInChI=1S/C10H11N3O2/c1-3-15-10(14)8(6-11)9-12-5-4-7(2)13-9/h4-5,8H,3H2,1-2H3
InChIKeyZGNBFHVOEPNPAP-UHFFFAOYSA-N
XLogP0.96
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(4-methylpyrimidin-2-yl)acetate?
The IUPAC name of ethyl 2-cyano-2-(4-methylpyrimidin-2-yl)acetate (CID 13289230) is ethyl 2-cyano-2-(4-methylpyrimidin-2-yl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(4-methylpyrimidin-2-yl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(4-methylpyrimidin-2-yl)acetate is CCOC(=O)C(C#N)c1nccc(C)n1.
What is the InChIKey of ethyl 2-cyano-2-(4-methylpyrimidin-2-yl)acetate?
The InChIKey is ZGNBFHVOEPNPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-3-15-10(14)8(6-11)9-12-5-4-7(2)13-9/h4-5,8H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-(4-methylpyrimidin-2-yl)acetate?
ethyl 2-cyano-2-(4-methylpyrimidin-2-yl)acetate has a molecular weight of 205.22 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(4-methylpyrimidin-2-yl)acetate is sourced from PubChem (CID 13289230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).