ethyl (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate

C21H23FN2O2 — CID 145178617

IUPACethyl (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate
SMILESC=C(/C=C1/N=C(C(=O)OCC)C=C(C2CC2)N1C)c1cccc(C)c1F
InChIInChI=1S/C21H23FN2O2/c1-5-26-21(25)17-12-18(15-9-10-15)24(4)19(23-17)11-14(3)16-8-6-7-13(2)20(16)22/h6-8,11-12,15H,3,5,9-10H2,1-2,4H3/b19-11-
InChIKeyUREUZPUURMSNHO-ODLFYWEKSA-N
MW354.43 g/mol
LogP4.23
Rot. Bonds5

About ethyl (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate

ethyl (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate (PubChem CID 145178617) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is ethyl (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate
PubChem CID145178617
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Nameethyl (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate
SMILESC=C(/C=C1/N=C(C(=O)OCC)C=C(C2CC2)N1C)c1cccc(C)c1F
InChIInChI=1S/C21H23FN2O2/c1-5-26-21(25)17-12-18(15-9-10-15)24(4)19(23-17)11-14(3)16-8-6-7-13(2)20(16)22/h6-8,11-12,15H,3,5,9-10H2,1-2,4H3/b19-11-
InChIKeyUREUZPUURMSNHO-ODLFYWEKSA-N
XLogP4.23
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate 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 ethyl (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate?
The IUPAC name of ethyl (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate (CID 145178617) is ethyl (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate is C=C(/C=C1/N=C(C(=O)OCC)C=C(C2CC2)N1C)c1cccc(C)c1F.
What is the InChIKey of ethyl (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate?
The InChIKey is UREUZPUURMSNHO-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-5-26-21(25)17-12-18(15-9-10-15)24(4)19(23-17)11-14(3)16-8-6-7-13(2)20(16)22/h6-8,11-12,15H,3,5,9-10H2,1-2,4H3/b19-11-.
What are the key properties of ethyl (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate?
ethyl (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 145178617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).