2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone

C18H19N5OS — CID 119842582

About 2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone

2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone (PubChem CID 119842582) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
• PubChem CID: 119842582
• Molecular Formula: C18H19N5OS
• Molecular Weight: 353.45 g/mol
• Exact Mass: 353.13
• IUPAC Name: 2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
• SMILES: Nc1ccc(CC(=O)N2CCN(c3ncnc4sccc34)CC2)cc1
• InChI: InChI=1S/C18H19N5OS/c19-14-3-1-13(2-4-14)11-16(24)22-6-8-23(9-7-22)17-15-5-10-25-18(15)21-12-20-17/h1-5,10,12H,6-9,11,19H2
• InChIKey: BRKXVALYVOJIPR-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 75.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.45
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?

The IUPAC name of 2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone (CID 119842582) is 2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone.

What is the SMILES notation for 2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?

The canonical SMILES for 2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone is Nc1ccc(CC(=O)N2CCN(c3ncnc4sccc34)CC2)cc1.

What is the InChIKey of 2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?

The InChIKey is BRKXVALYVOJIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c19-14-3-1-13(2-4-14)11-16(24)22-6-8-23(9-7-22)17-15-5-10-25-18(15)21-12-20-17/h1-5,10,12H,6-9,11,19H2.

What are the key properties of 2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?

2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone has a molecular weight of 353.45 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 119842582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).