ethyl 2,2-difluoro-3-(6-methoxypyrimidin-4-yl)-3-oxopropanoate

C10H10F2N2O4 — CID 102952566

IUPACethyl 2,2-difluoro-3-(6-methoxypyrimidin-4-yl)-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)c1cc(OC)ncn1
InChIInChI=1S/C10H10F2N2O4/c1-3-18-9(16)10(11,12)8(15)6-4-7(17-2)14-5-13-6/h4-5H,3H2,1-2H3
InChIKeyAODAUQZIWDKPJU-UHFFFAOYSA-N
MW260.20 g/mol
LogP0.87
Rot. Bonds5

About ethyl 2,2-difluoro-3-(6-methoxypyrimidin-4-yl)-3-oxopropanoate

ethyl 2,2-difluoro-3-(6-methoxypyrimidin-4-yl)-3-oxopropanoate (PubChem CID 102952566) has the molecular formula C10H10F2N2O4 and a molecular weight of 260.20 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-(6-methoxypyrimidin-4-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-(6-methoxypyrimidin-4-yl)-3-oxopropanoate
PubChem CID102952566
Molecular FormulaC10H10F2N2O4
Molecular Weight260.20 g/mol
Exact Mass260.06
IUPAC Nameethyl 2,2-difluoro-3-(6-methoxypyrimidin-4-yl)-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)c1cc(OC)ncn1
InChIInChI=1S/C10H10F2N2O4/c1-3-18-9(16)10(11,12)8(15)6-4-7(17-2)14-5-13-6/h4-5H,3H2,1-2H3
InChIKeyAODAUQZIWDKPJU-UHFFFAOYSA-N
XLogP0.87
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-(6-methoxypyrimidin-4-yl)-3-oxopropanoate?
The IUPAC name of ethyl 2,2-difluoro-3-(6-methoxypyrimidin-4-yl)-3-oxopropanoate (CID 102952566) is ethyl 2,2-difluoro-3-(6-methoxypyrimidin-4-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-(6-methoxypyrimidin-4-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-(6-methoxypyrimidin-4-yl)-3-oxopropanoate is CCOC(=O)C(F)(F)C(=O)c1cc(OC)ncn1.
What is the InChIKey of ethyl 2,2-difluoro-3-(6-methoxypyrimidin-4-yl)-3-oxopropanoate?
The InChIKey is AODAUQZIWDKPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O4/c1-3-18-9(16)10(11,12)8(15)6-4-7(17-2)14-5-13-6/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-3-(6-methoxypyrimidin-4-yl)-3-oxopropanoate?
ethyl 2,2-difluoro-3-(6-methoxypyrimidin-4-yl)-3-oxopropanoate has a molecular weight of 260.20 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-(6-methoxypyrimidin-4-yl)-3-oxopropanoate is sourced from PubChem (CID 102952566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).