ethyl 2-fluoro-3-oxo-3-pyrimidin-4-ylpropanoate

C9H9FN2O3 — CID 10059013

IUPACethyl 2-fluoro-3-oxo-3-pyrimidin-4-ylpropanoate
SMILESCCOC(=O)C(F)C(=O)c1ccncn1
InChIInChI=1S/C9H9FN2O3/c1-2-15-9(14)7(10)8(13)6-3-4-11-5-12-6/h3-5,7H,2H2,1H3
InChIKeyPIJCNSMLEHEOKI-UHFFFAOYSA-N
MW212.18 g/mol
LogP0.56
Rot. Bonds4

About ethyl 2-fluoro-3-oxo-3-pyrimidin-4-ylpropanoate

ethyl 2-fluoro-3-oxo-3-pyrimidin-4-ylpropanoate (PubChem CID 10059013) has the molecular formula C9H9FN2O3 and a molecular weight of 212.18 g/mol. Its IUPAC name is ethyl 2-fluoro-3-oxo-3-pyrimidin-4-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-oxo-3-pyrimidin-4-ylpropanoate
PubChem CID10059013
Molecular FormulaC9H9FN2O3
Molecular Weight212.18 g/mol
Exact Mass212.06
IUPAC Nameethyl 2-fluoro-3-oxo-3-pyrimidin-4-ylpropanoate
SMILESCCOC(=O)C(F)C(=O)c1ccncn1
InChIInChI=1S/C9H9FN2O3/c1-2-15-9(14)7(10)8(13)6-3-4-11-5-12-6/h3-5,7H,2H2,1H3
InChIKeyPIJCNSMLEHEOKI-UHFFFAOYSA-N
XLogP0.56
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.18
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-fluoro-3-oxo-3-pyridin-4-ylpropanoate
CID 10330780
ethyl 2-methyl-3-pyrimidin-4-ylsulfanylpropanoate
CID 63696552
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
ethyl 3-pyrimidin-4-ylsulfanylpropanoate
CID 63697970
ethane;pyrimidine-4-carboxamide
CID 167507901
3-methyl-2-(pyrimidine-4-carbonyl)butanoic acid
CID 69336404
N-propylpyrimidine-4-carboxamide
CID 89156251
ethyl 2-(pyrimidin-4-ylmethylamino)propanoate
CID 62749095
2,2,2-trifluoroethyl pyrimidine-4-carboxylate
CID 154065367
N-methoxy-N-methylpyrimidine-4-carboxamide
CID 53404830
2-(4-fluoro-2-methylphenyl)-1-pyrimidin-4-ylethanone
CID 114347220
ethyl 2-fluoro-3-(3-fluoro-4-methylphenyl)-3-oxopropanoate
CID 88642220

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-oxo-3-pyrimidin-4-ylpropanoate?
The IUPAC name of ethyl 2-fluoro-3-oxo-3-pyrimidin-4-ylpropanoate (CID 10059013) is ethyl 2-fluoro-3-oxo-3-pyrimidin-4-ylpropanoate.
What is the SMILES notation for ethyl 2-fluoro-3-oxo-3-pyrimidin-4-ylpropanoate?
The canonical SMILES for ethyl 2-fluoro-3-oxo-3-pyrimidin-4-ylpropanoate is CCOC(=O)C(F)C(=O)c1ccncn1.
What is the InChIKey of ethyl 2-fluoro-3-oxo-3-pyrimidin-4-ylpropanoate?
The InChIKey is PIJCNSMLEHEOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O3/c1-2-15-9(14)7(10)8(13)6-3-4-11-5-12-6/h3-5,7H,2H2,1H3.
What are the key properties of ethyl 2-fluoro-3-oxo-3-pyrimidin-4-ylpropanoate?
ethyl 2-fluoro-3-oxo-3-pyrimidin-4-ylpropanoate has a molecular weight of 212.18 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-oxo-3-pyrimidin-4-ylpropanoate is sourced from PubChem (CID 10059013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).