ethyl 6-[[3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H21FN2O5S — CID 71953811

About ethyl 6-[[3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 71953811) has the molecular formula C22H21FN2O5S and a molecular weight of 444.48 g/mol. Its IUPAC name is ethyl 6-[[3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 71953811
• Molecular Formula: C22H21FN2O5S
• Molecular Weight: 444.48 g/mol
• Exact Mass: 444.12
• IUPAC Name: ethyl 6-[[3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COC(=O)C(=Cc2ccc(F)cc2)c2cccs2)NC(=O)NC1C
• InChI: InChI=1S/C22H21FN2O5S/c1-3-29-21(27)19-13(2)24-22(28)25-17(19)12-30-20(26)16(18-5-4-10-31-18)11-14-6-8-15(23)9-7-14/h4-11,13H,3,12H2,1-2H3,(H2,24,25,28)
• InChIKey: ONZVCNIGWGUQDJ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.48
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-[[3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 71953811) is ethyl 6-[[3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-[[3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-[[3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)C(=Cc2ccc(F)cc2)c2cccs2)NC(=O)NC1C.

What is the InChIKey of ethyl 6-[[3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is ONZVCNIGWGUQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5S/c1-3-29-21(27)19-13(2)24-22(28)25-17(19)12-30-20(26)16(18-5-4-10-31-18)11-14-6-8-15(23)9-7-14/h4-11,13H,3,12H2,1-2H3,(H2,24,25,28).

What are the key properties of ethyl 6-[[3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 6-[[3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 444.48 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 71953811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).