ethyl 2-[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]acetate

C11H15FN4O3 — CID 58166401

IUPACethyl 2-[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1cc(F)c(/N=C/N(C)C)nc1=O
InChIInChI=1S/C11H15FN4O3/c1-4-19-9(17)6-16-5-8(12)10(14-11(16)18)13-7-15(2)3/h5,7H,4,6H2,1-3H3/b13-7+
InChIKeyCMSJMEMZCMUTKL-NTUHNPAUSA-N
MW270.26 g/mol
LogP0.17
Rot. Bonds5

About ethyl 2-[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]acetate

ethyl 2-[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]acetate (PubChem CID 58166401) has the molecular formula C11H15FN4O3 and a molecular weight of 270.26 g/mol. Its IUPAC name is ethyl 2-[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]acetate
PubChem CID58166401
Molecular FormulaC11H15FN4O3
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC Nameethyl 2-[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1cc(F)c(/N=C/N(C)C)nc1=O
InChIInChI=1S/C11H15FN4O3/c1-4-19-9(17)6-16-5-8(12)10(14-11(16)18)13-7-15(2)3/h5,7H,4,6H2,1-3H3/b13-7+
InChIKeyCMSJMEMZCMUTKL-NTUHNPAUSA-N
XLogP0.17
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]acetate (CID 58166401) is ethyl 2-[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]acetate is CCOC(=O)Cn1cc(F)c(/N=C/N(C)C)nc1=O.
What is the InChIKey of ethyl 2-[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]acetate?
The InChIKey is CMSJMEMZCMUTKL-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H15FN4O3/c1-4-19-9(17)6-16-5-8(12)10(14-11(16)18)13-7-15(2)3/h5,7H,4,6H2,1-3H3/b13-7+.
What are the key properties of ethyl 2-[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]acetate?
ethyl 2-[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]acetate has a molecular weight of 270.26 g/mol, XLogP of 0.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]acetate is sourced from PubChem (CID 58166401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).