2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoic acid

C10H11FN2O4 — CID 79023604

IUPAC2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoic acid
SMILESCCC(=CCn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C10H11FN2O4/c1-2-6(9(15)16)3-4-13-5-7(11)8(14)12-10(13)17/h3,5H,2,4H2,1H3,(H,15,16)(H,12,14,17)
InChIKeyZNVMSPWTWUNXCO-UHFFFAOYSA-N
MW242.21 g/mol
LogP0.10
Rot. Bonds4

About 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoic acid

2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoic acid (PubChem CID 79023604) has the molecular formula C10H11FN2O4 and a molecular weight of 242.21 g/mol. Its IUPAC name is 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoic acid
PubChem CID79023604
Molecular FormulaC10H11FN2O4
Molecular Weight242.21 g/mol
Exact Mass242.07
IUPAC Name2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoic acid
SMILESCCC(=CCn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C10H11FN2O4/c1-2-6(9(15)16)3-4-13-5-7(11)8(14)12-10(13)17/h3,5H,2,4H2,1H3,(H,15,16)(H,12,14,17)
InChIKeyZNVMSPWTWUNXCO-UHFFFAOYSA-N
XLogP0.10
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

CID 70964470
CID 70964470
CID 78951198
CID 78951198
CID 79013894
CID 79013894
CID 79023605
CID 79023605
CID 57853520
CID 57853520
CID 91482435
CID 91482435
CID 155124416
CID 155124416
CID 55255652
CID 55255652
CID 65563336
CID 65563336
CID 66330896
CID 66330896
CID 79011993
CID 79011993
CID 79012016
CID 79012016

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoic acid (CID 79023604) is 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoic acid is CCC(=CCn1cc(F)c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoic acid?
The InChIKey is ZNVMSPWTWUNXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O4/c1-2-6(9(15)16)3-4-13-5-7(11)8(14)12-10(13)17/h3,5H,2,4H2,1H3,(H,15,16)(H,12,14,17).
What are the key properties of 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoic acid?
2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoic acid has a molecular weight of 242.21 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 79023604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).