ethyl 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetate

C8H9F2N3O2 — CID 118647187

IUPACethyl 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccnc(N)n1
InChIInChI=1S/C8H9F2N3O2/c1-2-15-6(14)8(9,10)5-3-4-12-7(11)13-5/h3-4H,2H2,1H3,(H2,11,12,13)
InChIKeyOZZVBLCOKKIBEQ-UHFFFAOYSA-N
MW217.18 g/mol
LogP0.71
Rot. Bonds3

About ethyl 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetate

ethyl 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetate (PubChem CID 118647187) has the molecular formula C8H9F2N3O2 and a molecular weight of 217.18 g/mol. Its IUPAC name is ethyl 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetate
PubChem CID118647187
Molecular FormulaC8H9F2N3O2
Molecular Weight217.18 g/mol
Exact Mass217.07
IUPAC Nameethyl 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccnc(N)n1
InChIInChI=1S/C8H9F2N3O2/c1-2-15-6(14)8(9,10)5-3-4-12-7(11)13-5/h3-4H,2H2,1H3,(H2,11,12,13)
InChIKeyOZZVBLCOKKIBEQ-UHFFFAOYSA-N
XLogP0.71
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetate (CID 118647187) is ethyl 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1ccnc(N)n1.
What is the InChIKey of ethyl 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetate?
The InChIKey is OZZVBLCOKKIBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O2/c1-2-15-6(14)8(9,10)5-3-4-12-7(11)13-5/h3-4H,2H2,1H3,(H2,11,12,13).
What are the key properties of ethyl 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetate?
ethyl 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetate has a molecular weight of 217.18 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetate is sourced from PubChem (CID 118647187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).