ethyl 2-(5-fluoropyrimidin-4-yl)propanoate

C9H11FN2O2 — CID 67382654

IUPACethyl 2-(5-fluoropyrimidin-4-yl)propanoate
SMILESCCOC(=O)C(C)c1ncncc1F
InChIInChI=1S/C9H11FN2O2/c1-3-14-9(13)6(2)8-7(10)4-11-5-12-8/h4-6H,3H2,1-2H3
InChIKeyKNSNHWPNMRENIF-UHFFFAOYSA-N
MW198.20 g/mol
LogP1.28
Rot. Bonds3

About ethyl 2-(5-fluoropyrimidin-4-yl)propanoate

ethyl 2-(5-fluoropyrimidin-4-yl)propanoate (PubChem CID 67382654) has the molecular formula C9H11FN2O2 and a molecular weight of 198.20 g/mol. Its IUPAC name is ethyl 2-(5-fluoropyrimidin-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(5-fluoropyrimidin-4-yl)propanoate
PubChem CID67382654
Molecular FormulaC9H11FN2O2
Molecular Weight198.20 g/mol
Exact Mass198.08
IUPAC Nameethyl 2-(5-fluoropyrimidin-4-yl)propanoate
SMILESCCOC(=O)C(C)c1ncncc1F
InChIInChI=1S/C9H11FN2O2/c1-3-14-9(13)6(2)8-7(10)4-11-5-12-8/h4-6H,3H2,1-2H3
InChIKeyKNSNHWPNMRENIF-UHFFFAOYSA-N
XLogP1.28
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-fluoropyrimidin-4-yl)propanoate?
The IUPAC name of ethyl 2-(5-fluoropyrimidin-4-yl)propanoate (CID 67382654) is ethyl 2-(5-fluoropyrimidin-4-yl)propanoate.
What is the SMILES notation for ethyl 2-(5-fluoropyrimidin-4-yl)propanoate?
The canonical SMILES for ethyl 2-(5-fluoropyrimidin-4-yl)propanoate is CCOC(=O)C(C)c1ncncc1F.
What is the InChIKey of ethyl 2-(5-fluoropyrimidin-4-yl)propanoate?
The InChIKey is KNSNHWPNMRENIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2/c1-3-14-9(13)6(2)8-7(10)4-11-5-12-8/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-(5-fluoropyrimidin-4-yl)propanoate?
ethyl 2-(5-fluoropyrimidin-4-yl)propanoate has a molecular weight of 198.20 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-fluoropyrimidin-4-yl)propanoate is sourced from PubChem (CID 67382654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).