methyl 4-(2-fluoropyrimidin-5-yl)but-3-enoate

C9H9FN2O2 — CID 170500319

IUPACmethyl 4-(2-fluoropyrimidin-5-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1cnc(F)nc1
InChIInChI=1S/C9H9FN2O2/c1-14-8(13)4-2-3-7-5-11-9(10)12-6-7/h2-3,5-6H,4H2,1H3
InChIKeyAGBGWNCCILGVLS-UHFFFAOYSA-N
MW196.18 g/mol
LogP1.19
Rot. Bonds3

About methyl 4-(2-fluoropyrimidin-5-yl)but-3-enoate

methyl 4-(2-fluoropyrimidin-5-yl)but-3-enoate (PubChem CID 170500319) has the molecular formula C9H9FN2O2 and a molecular weight of 196.18 g/mol. Its IUPAC name is methyl 4-(2-fluoropyrimidin-5-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(2-fluoropyrimidin-5-yl)but-3-enoate
PubChem CID170500319
Molecular FormulaC9H9FN2O2
Molecular Weight196.18 g/mol
Exact Mass196.06
IUPAC Namemethyl 4-(2-fluoropyrimidin-5-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1cnc(F)nc1
InChIInChI=1S/C9H9FN2O2/c1-14-8(13)4-2-3-7-5-11-9(10)12-6-7/h2-3,5-6H,4H2,1H3
InChIKeyAGBGWNCCILGVLS-UHFFFAOYSA-N
XLogP1.19
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(2-fluoropyrimidin-5-yl)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 4-(2-fluoropyrimidin-5-yl)but-3-enoate?
The IUPAC name of methyl 4-(2-fluoropyrimidin-5-yl)but-3-enoate (CID 170500319) is methyl 4-(2-fluoropyrimidin-5-yl)but-3-enoate.
What is the SMILES notation for methyl 4-(2-fluoropyrimidin-5-yl)but-3-enoate?
The canonical SMILES for methyl 4-(2-fluoropyrimidin-5-yl)but-3-enoate is COC(=O)CC=Cc1cnc(F)nc1.
What is the InChIKey of methyl 4-(2-fluoropyrimidin-5-yl)but-3-enoate?
The InChIKey is AGBGWNCCILGVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O2/c1-14-8(13)4-2-3-7-5-11-9(10)12-6-7/h2-3,5-6H,4H2,1H3.
What are the key properties of methyl 4-(2-fluoropyrimidin-5-yl)but-3-enoate?
methyl 4-(2-fluoropyrimidin-5-yl)but-3-enoate has a molecular weight of 196.18 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluoropyrimidin-5-yl)but-3-enoate is sourced from PubChem (CID 170500319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).