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

C11H13FN2O4 — CID 10083718

IUPACethyl (Z)-2-fluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoate
SMILESCCOC(=O)/C(F)=C/Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C11H13FN2O4/c1-3-18-10(16)8(12)4-5-14-6-7(2)9(15)13-11(14)17/h4,6H,3,5H2,1-2H3,(H,13,15,17)/b8-4-
InChIKeyUASJEDWEQFLVQX-YWEYNIOJSA-N
MW256.23 g/mol
LogP0.26
Rot. Bonds4

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

ethyl (Z)-2-fluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoate (PubChem CID 10083718) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is ethyl (Z)-2-fluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-fluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoate
PubChem CID10083718
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Nameethyl (Z)-2-fluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoate
SMILESCCOC(=O)/C(F)=C/Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C11H13FN2O4/c1-3-18-10(16)8(12)4-5-14-6-7(2)9(15)13-11(14)17/h4,6H,3,5H2,1-2H3,(H,13,15,17)/b8-4-
InChIKeyUASJEDWEQFLVQX-YWEYNIOJSA-N
XLogP0.26
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 ≤ 50.26
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-fluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoate?
The IUPAC name of ethyl (Z)-2-fluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoate (CID 10083718) is ethyl (Z)-2-fluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (Z)-2-fluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoate?
The canonical SMILES for ethyl (Z)-2-fluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoate is CCOC(=O)/C(F)=C/Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of ethyl (Z)-2-fluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoate?
The InChIKey is UASJEDWEQFLVQX-YWEYNIOJSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-3-18-10(16)8(12)4-5-14-6-7(2)9(15)13-11(14)17/h4,6H,3,5H2,1-2H3,(H,13,15,17)/b8-4-.
What are the key properties of ethyl (Z)-2-fluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoate?
ethyl (Z)-2-fluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoate has a molecular weight of 256.23 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-fluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoate is sourced from PubChem (CID 10083718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).