ethyl 2-[6-(1,1-difluorobut-3-enyl)-2,4-dioxo-5-prop-2-enyl-1H-pyrimidin-3-yl]acetate

C15H18F2N2O4 — CID 11667035

IUPACethyl 2-[6-(1,1-difluorobut-3-enyl)-2,4-dioxo-5-prop-2-enyl-1H-pyrimidin-3-yl]acetate
SMILESC=CCc1c(C(F)(F)CC=C)[nH]c(=O)n(CC(=O)OCC)c1=O
InChIInChI=1S/C15H18F2N2O4/c1-4-7-10-12(15(16,17)8-5-2)18-14(22)19(13(10)21)9-11(20)23-6-3/h4-5H,1-2,6-9H2,3H3,(H,18,22)
InChIKeyLNDRMOBOWMLVSJ-UHFFFAOYSA-N
MW328.32 g/mol
LogP1.50
Rot. Bonds8

About ethyl 2-[6-(1,1-difluorobut-3-enyl)-2,4-dioxo-5-prop-2-enyl-1H-pyrimidin-3-yl]acetate

ethyl 2-[6-(1,1-difluorobut-3-enyl)-2,4-dioxo-5-prop-2-enyl-1H-pyrimidin-3-yl]acetate (PubChem CID 11667035) has the molecular formula C15H18F2N2O4 and a molecular weight of 328.32 g/mol. Its IUPAC name is ethyl 2-[6-(1,1-difluorobut-3-enyl)-2,4-dioxo-5-prop-2-enyl-1H-pyrimidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(1,1-difluorobut-3-enyl)-2,4-dioxo-5-prop-2-enyl-1H-pyrimidin-3-yl]acetate
PubChem CID11667035
Molecular FormulaC15H18F2N2O4
Molecular Weight328.32 g/mol
Exact Mass328.12
IUPAC Nameethyl 2-[6-(1,1-difluorobut-3-enyl)-2,4-dioxo-5-prop-2-enyl-1H-pyrimidin-3-yl]acetate
SMILESC=CCc1c(C(F)(F)CC=C)[nH]c(=O)n(CC(=O)OCC)c1=O
InChIInChI=1S/C15H18F2N2O4/c1-4-7-10-12(15(16,17)8-5-2)18-14(22)19(13(10)21)9-11(20)23-6-3/h4-5H,1-2,6-9H2,3H3,(H,18,22)
InChIKeyLNDRMOBOWMLVSJ-UHFFFAOYSA-N
XLogP1.50
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[6-(1,1-difluorobut-3-enyl)-2,4-dioxo-5-prop-2-enyl-1H-pyrimidin-3-yl]acetate 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

ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate
CID 138968655
ethyl 2-(9,9-difluoro-2,4-dioxo-5,8-dihydro-1H-cyclohepta[d]pyrimidin-3-yl)acetate
CID 11716381
ethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-prop-2-enylamino]acetate
CID 115538884

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(1,1-difluorobut-3-enyl)-2,4-dioxo-5-prop-2-enyl-1H-pyrimidin-3-yl]acetate?
The IUPAC name of ethyl 2-[6-(1,1-difluorobut-3-enyl)-2,4-dioxo-5-prop-2-enyl-1H-pyrimidin-3-yl]acetate (CID 11667035) is ethyl 2-[6-(1,1-difluorobut-3-enyl)-2,4-dioxo-5-prop-2-enyl-1H-pyrimidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(1,1-difluorobut-3-enyl)-2,4-dioxo-5-prop-2-enyl-1H-pyrimidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-(1,1-difluorobut-3-enyl)-2,4-dioxo-5-prop-2-enyl-1H-pyrimidin-3-yl]acetate is C=CCc1c(C(F)(F)CC=C)[nH]c(=O)n(CC(=O)OCC)c1=O.
What is the InChIKey of ethyl 2-[6-(1,1-difluorobut-3-enyl)-2,4-dioxo-5-prop-2-enyl-1H-pyrimidin-3-yl]acetate?
The InChIKey is LNDRMOBOWMLVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O4/c1-4-7-10-12(15(16,17)8-5-2)18-14(22)19(13(10)21)9-11(20)23-6-3/h4-5H,1-2,6-9H2,3H3,(H,18,22).
What are the key properties of ethyl 2-[6-(1,1-difluorobut-3-enyl)-2,4-dioxo-5-prop-2-enyl-1H-pyrimidin-3-yl]acetate?
ethyl 2-[6-(1,1-difluorobut-3-enyl)-2,4-dioxo-5-prop-2-enyl-1H-pyrimidin-3-yl]acetate has a molecular weight of 328.32 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(1,1-difluorobut-3-enyl)-2,4-dioxo-5-prop-2-enyl-1H-pyrimidin-3-yl]acetate is sourced from PubChem (CID 11667035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).