ethyl 2-cyano-2-(5-methoxypyrimidin-2-yl)acetate

C10H11N3O3 — CID 13289228

IUPACethyl 2-cyano-2-(5-methoxypyrimidin-2-yl)acetate
SMILESCCOC(=O)C(C#N)c1ncc(OC)cn1
InChIInChI=1S/C10H11N3O3/c1-3-16-10(14)8(4-11)9-12-5-7(15-2)6-13-9/h5-6,8H,3H2,1-2H3
InChIKeyZTUXTDBBQURMSQ-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.66
Rot. Bonds4

About ethyl 2-cyano-2-(5-methoxypyrimidin-2-yl)acetate

ethyl 2-cyano-2-(5-methoxypyrimidin-2-yl)acetate (PubChem CID 13289228) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is ethyl 2-cyano-2-(5-methoxypyrimidin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(5-methoxypyrimidin-2-yl)acetate
PubChem CID13289228
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Nameethyl 2-cyano-2-(5-methoxypyrimidin-2-yl)acetate
SMILESCCOC(=O)C(C#N)c1ncc(OC)cn1
InChIInChI=1S/C10H11N3O3/c1-3-16-10(14)8(4-11)9-12-5-7(15-2)6-13-9/h5-6,8H,3H2,1-2H3
InChIKeyZTUXTDBBQURMSQ-UHFFFAOYSA-N
XLogP0.66
TPSA85.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-Methoxypyrimidine-2-carbonitrile
CID 3715049
5-Methoxypyrimidine-2-carboxylic acid
CID 12626246
5-Hydroxy-pyrimidine-2-carboxylic acid ethyl ester
CID 72206969
Tert-butyl 2-[(2-ethynylpyrimidin-5-yl)oxy]acetate
CID 165815020
[2-(Trifluoromethyl)pyrimidin-5-yl] 3-methylbutanoate
CID 17769121
5-(2,2-Difluoroethoxy)-2-propan-2-ylpyrimidine
CID 155116697
2-Propan-2-yl-5-(2,2,2-trifluoroethoxy)pyrimidine
CID 155116698
5-(Difluoromethoxy)-2-propan-2-ylpyrimidine
CID 155116700
Ethyl 2-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methylpropanoate
CID 176157218
Ethyl 2-[5-[bromo(difluoro)methoxy]pyrimidin-2-yl]-2-methylpropanoate
CID 176157323
2-[5-(Difluoromethoxy)pyrimidin-2-yl]-2-methylpropanoic acid
CID 176157328
Ethyl 2-methyl-2-[5-(trifluoromethoxy)pyrimidin-2-yl]propanoate
CID 176157337

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(5-methoxypyrimidin-2-yl)acetate?
The IUPAC name of ethyl 2-cyano-2-(5-methoxypyrimidin-2-yl)acetate (CID 13289228) is ethyl 2-cyano-2-(5-methoxypyrimidin-2-yl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(5-methoxypyrimidin-2-yl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(5-methoxypyrimidin-2-yl)acetate is CCOC(=O)C(C#N)c1ncc(OC)cn1.
What is the InChIKey of ethyl 2-cyano-2-(5-methoxypyrimidin-2-yl)acetate?
The InChIKey is ZTUXTDBBQURMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-3-16-10(14)8(4-11)9-12-5-7(15-2)6-13-9/h5-6,8H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-(5-methoxypyrimidin-2-yl)acetate?
ethyl 2-cyano-2-(5-methoxypyrimidin-2-yl)acetate has a molecular weight of 221.22 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(5-methoxypyrimidin-2-yl)acetate is sourced from PubChem (CID 13289228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).