diethyl (Z)-2-(5-fluoro-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate

C15H17FN2O6 — CID 15404771

IUPACdiethyl (Z)-2-(5-fluoro-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate
SMILESC=CCn1c(=O)c(F)cn(/C(=C\C(=O)OCC)C(=O)OCC)c1=O
InChIInChI=1S/C15H17FN2O6/c1-4-7-17-13(20)10(16)9-18(15(17)22)11(14(21)24-6-3)8-12(19)23-5-2/h4,8-9H,1,5-7H2,2-3H3/b11-8-
InChIKeyQDQJETZDSSLDMB-FLIBITNWSA-N
MW340.31 g/mol
LogP0.30
Rot. Bonds7

About diethyl (Z)-2-(5-fluoro-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate

diethyl (Z)-2-(5-fluoro-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate (PubChem CID 15404771) has the molecular formula C15H17FN2O6 and a molecular weight of 340.31 g/mol. Its IUPAC name is diethyl (Z)-2-(5-fluoro-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-(5-fluoro-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate
PubChem CID15404771
Molecular FormulaC15H17FN2O6
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Namediethyl (Z)-2-(5-fluoro-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate
SMILESC=CCn1c(=O)c(F)cn(/C(=C\C(=O)OCC)C(=O)OCC)c1=O
InChIInChI=1S/C15H17FN2O6/c1-4-7-17-13(20)10(16)9-18(15(17)22)11(14(21)24-6-3)8-12(19)23-5-2/h4,8-9H,1,5-7H2,2-3H3/b11-8-
InChIKeyQDQJETZDSSLDMB-FLIBITNWSA-N
XLogP0.30
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze diethyl (Z)-2-(5-fluoro-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate with MolForge

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Related Compounds

diethyl (E)-2-(5-iodo-2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate
CID 5470765
diethyl (Z)-2-[3-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-2,4-dioxopyrimidin-1-yl]but-2-enedioate
CID 21143452
diethyl (Z)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enedioate
CID 15404773
diethyl (E)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)but-2-enedioate
CID 15404774
diethyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate
CID 11402949
ethyl (E)-3-(5-formyl-1-prop-2-enylpyrrol-2-yl)prop-2-enoate
CID 132580475
ethyl 2-methyl-6-oxo-1-prop-2-enylpyrimidine-5-carboxylate
CID 18172499
ethyl 4-[2,4-dioxo-1,3-bis(prop-2-enyl)pyrimidin-5-yl]benzoate
CID 146163987
ethyl 2-(2,4-dioxo-3-prop-2-enylquinazolin-1-yl)acetate
CID 97035556
6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl prop-2-enoate
CID 166946378
ethyl 3-hydroxybut-2-enoate
CID 54692957
diethyl 2-morpholin-4-ylbut-2-enedioate
CID 54498414

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-(5-fluoro-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate?
The IUPAC name of diethyl (Z)-2-(5-fluoro-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate (CID 15404771) is diethyl (Z)-2-(5-fluoro-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-(5-fluoro-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-(5-fluoro-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate is C=CCn1c(=O)c(F)cn(/C(=C\C(=O)OCC)C(=O)OCC)c1=O.
What is the InChIKey of diethyl (Z)-2-(5-fluoro-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate?
The InChIKey is QDQJETZDSSLDMB-FLIBITNWSA-N. The full InChI is InChI=1S/C15H17FN2O6/c1-4-7-17-13(20)10(16)9-18(15(17)22)11(14(21)24-6-3)8-12(19)23-5-2/h4,8-9H,1,5-7H2,2-3H3/b11-8-.
What are the key properties of diethyl (Z)-2-(5-fluoro-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate?
diethyl (Z)-2-(5-fluoro-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate has a molecular weight of 340.31 g/mol, XLogP of 0.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-(5-fluoro-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate is sourced from PubChem (CID 15404771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).