ethyl (4S)-4-ethyl-6-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H21FN2O5 — CID 8663875

About ethyl (4S)-4-ethyl-6-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-ethyl-6-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8663875) has the molecular formula C19H21FN2O5 and a molecular weight of 376.38 g/mol. Its IUPAC name is ethyl (4S)-4-ethyl-6-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-ethyl-6-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 8663875
• Molecular Formula: C19H21FN2O5
• Molecular Weight: 376.38 g/mol
• Exact Mass: 376.14
• IUPAC Name: ethyl (4S)-4-ethyl-6-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(F)cc2)NC(=O)N[C@H]1CC
• InChI: InChI=1S/C19H21FN2O5/c1-3-14-17(18(24)26-4-2)15(22-19(25)21-14)11-27-16(23)10-7-12-5-8-13(20)9-6-12/h5-10,14H,3-4,11H2,1-2H3,(H2,21,22,25)/b10-7+/t14-/m0/s1
• InChIKey: MXRCJDWOSIFUOV-RNVIBTMRSA-N
• XLogP: 2.29
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.38
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (4S)-4-ethyl-6-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8663875) is ethyl (4S)-4-ethyl-6-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4S)-4-ethyl-6-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(F)cc2)NC(=O)N[C@H]1CC.

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

The InChIKey is MXRCJDWOSIFUOV-RNVIBTMRSA-N. The full InChI is InChI=1S/C19H21FN2O5/c1-3-14-17(18(24)26-4-2)15(22-19(25)21-14)11-27-16(23)10-7-12-5-8-13(20)9-6-12/h5-10,14H,3-4,11H2,1-2H3,(H2,21,22,25)/b10-7+/t14-/m0/s1.

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

ethyl (4S)-4-ethyl-6-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 376.38 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-ethyl-6-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8663875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).