ethyl 6-(2,5-difluorophenyl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylate

C26H21F2N3O4 — CID 123293566

About ethyl 6-(2,5-difluorophenyl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylate

ethyl 6-(2,5-difluorophenyl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylate (PubChem CID 123293566) has the molecular formula C26H21F2N3O4 and a molecular weight of 477.47 g/mol. Its IUPAC name is ethyl 6-(2,5-difluorophenyl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(2,5-difluorophenyl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylate
• PubChem CID: 123293566
• Molecular Formula: C26H21F2N3O4
• Molecular Weight: 477.47 g/mol
• Exact Mass: 477.15
• IUPAC Name: ethyl 6-(2,5-difluorophenyl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylate
• SMILES: CCOC(=O)c1cc(-c2cc(F)ccc2F)nc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1
• InChI: InChI=1S/C26H21F2N3O4/c1-3-35-24(32)22-15-21(19-14-18(27)7-8-20(19)28)29-23(30-22)17-6-4-5-16(13-17)9-10-26(34)11-12-31(2)25(26)33/h4-8,13-15,34H,3,11-12H2,1-2H3
• InChIKey: LMVMKPIAGAZXJW-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.47
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,5-difluorophenyl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylate?

The IUPAC name of ethyl 6-(2,5-difluorophenyl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylate (CID 123293566) is ethyl 6-(2,5-difluorophenyl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylate.

What is the SMILES notation for ethyl 6-(2,5-difluorophenyl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylate?

The canonical SMILES for ethyl 6-(2,5-difluorophenyl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylate is CCOC(=O)c1cc(-c2cc(F)ccc2F)nc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1.

What is the InChIKey of ethyl 6-(2,5-difluorophenyl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylate?

The InChIKey is LMVMKPIAGAZXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O4/c1-3-35-24(32)22-15-21(19-14-18(27)7-8-20(19)28)29-23(30-22)17-6-4-5-16(13-17)9-10-26(34)11-12-31(2)25(26)33/h4-8,13-15,34H,3,11-12H2,1-2H3.

What are the key properties of ethyl 6-(2,5-difluorophenyl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylate?

ethyl 6-(2,5-difluorophenyl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylate has a molecular weight of 477.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(2,5-difluorophenyl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 123293566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).