methyl 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)but-3-enoate

C10H9FN2O5 — CID 102090686

IUPACmethyl 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)but-3-enoate
SMILESC=C(CC(=O)OC)C(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C10H9FN2O5/c1-5(3-7(14)18-2)9(16)13-4-6(11)8(15)12-10(13)17/h4H,1,3H2,2H3,(H,12,15,17)
InChIKeyUYDQGTNSSUAGBP-UHFFFAOYSA-N
MW256.19 g/mol
LogP-0.56
Rot. Bonds3

About methyl 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)but-3-enoate

methyl 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)but-3-enoate (PubChem CID 102090686) has the molecular formula C10H9FN2O5 and a molecular weight of 256.19 g/mol. Its IUPAC name is methyl 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)but-3-enoate
PubChem CID102090686
Molecular FormulaC10H9FN2O5
Molecular Weight256.19 g/mol
Exact Mass256.05
IUPAC Namemethyl 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)but-3-enoate
SMILESC=C(CC(=O)OC)C(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C10H9FN2O5/c1-5(3-7(14)18-2)9(16)13-4-6(11)8(15)12-10(13)17/h4H,1,3H2,2H3,(H,12,15,17)
InChIKeyUYDQGTNSSUAGBP-UHFFFAOYSA-N
XLogP-0.56
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)but-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)but-3-enoate?
The IUPAC name of methyl 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)but-3-enoate (CID 102090686) is methyl 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)but-3-enoate.
What is the SMILES notation for methyl 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)but-3-enoate?
The canonical SMILES for methyl 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)but-3-enoate is C=C(CC(=O)OC)C(=O)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of methyl 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)but-3-enoate?
The InChIKey is UYDQGTNSSUAGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O5/c1-5(3-7(14)18-2)9(16)13-4-6(11)8(15)12-10(13)17/h4H,1,3H2,2H3,(H,12,15,17).
What are the key properties of methyl 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)but-3-enoate?
methyl 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)but-3-enoate has a molecular weight of 256.19 g/mol, XLogP of -0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)but-3-enoate is sourced from PubChem (CID 102090686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).