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

C26H24N4O4 — CID 123392972

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

ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate (PubChem CID 123392972) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate
• PubChem CID: 123392972
• Molecular Formula: C26H24N4O4
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.18
• IUPAC Name: ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccc(C)nc2)nc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1
• InChI: InChI=1S/C26H24N4O4/c1-4-34-24(31)22-15-21(20-9-8-17(2)27-16-20)28-23(29-22)19-7-5-6-18(14-19)10-11-26(33)12-13-30(3)25(26)32/h5-9,14-16,33H,4,12-13H2,1-3H3
• InChIKey: GWDJACOHQQHKJR-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 105.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate (CID 123392972) is ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate.

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

The canonical SMILES for ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate is CCOC(=O)c1cc(-c2ccc(C)nc2)nc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1.

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

The InChIKey is GWDJACOHQQHKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-4-34-24(31)22-15-21(20-9-8-17(2)27-16-20)28-23(29-22)19-7-5-6-18(14-19)10-11-26(33)12-13-30(3)25(26)32/h5-9,14-16,33H,4,12-13H2,1-3H3.

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

ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 123392972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).