methyl 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoate

C11H13FN2O4 — CID 79023605

IUPACmethyl 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoate
SMILESCCC(=CCn1cc(F)c(=O)[nH]c1=O)C(=O)OC
InChIInChI=1S/C11H13FN2O4/c1-3-7(10(16)18-2)4-5-14-6-8(12)9(15)13-11(14)17/h4,6H,3,5H2,1-2H3,(H,13,15,17)
InChIKeyLUFDCVDWLOTAGC-UHFFFAOYSA-N
MW256.23 g/mol
LogP0.19
Rot. Bonds4

About methyl 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoate

methyl 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoate (PubChem CID 79023605) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is methyl 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoate
PubChem CID79023605
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Namemethyl 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoate
SMILESCCC(=CCn1cc(F)c(=O)[nH]c1=O)C(=O)OC
InChIInChI=1S/C11H13FN2O4/c1-3-7(10(16)18-2)4-5-14-6-8(12)9(15)13-11(14)17/h4,6H,3,5H2,1-2H3,(H,13,15,17)
InChIKeyLUFDCVDWLOTAGC-UHFFFAOYSA-N
XLogP0.19
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 13897047
(E)-Ethyl 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-YL)acrylate
CID 913022
ethyl (Z)-2-fluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoate
CID 10083718
ethyl (E)-2-fluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoate
CID 10083719
ethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3-fluoroprop-2-enoate
CID 10491260
(5-Fluoro-2,4-dioxopyrimidin-1-yl)methyl 2-methylprop-2-enoate
CID 14477737
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 1-methyl-4H-pyridine-3-carboxylate
CID 15680056
(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl 1-methyl-4H-pyridine-3-carboxylate
CID 15680059
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 5-fluoro-2,4-dioxopyrimidine-1-carboxylate
CID 90445429
methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)but-2-enoate
CID 125510401
Methyl 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoate
CID 79013897
2-Ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoic acid
CID 79023604

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoate (CID 79023605) is methyl 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoate is CCC(=CCn1cc(F)c(=O)[nH]c1=O)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoate?
The InChIKey is LUFDCVDWLOTAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-3-7(10(16)18-2)4-5-14-6-8(12)9(15)13-11(14)17/h4,6H,3,5H2,1-2H3,(H,13,15,17).
What are the key properties of methyl 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoate?
methyl 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoate has a molecular weight of 256.23 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoate is sourced from PubChem (CID 79023605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).