4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylic acid

C18H20N6O2 — CID 141304463

About 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylic acid

4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 141304463) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 141304463
• Molecular Formula: C18H20N6O2
• Molecular Weight: 352.40 g/mol
• Exact Mass: 352.16
• IUPAC Name: 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylic acid
• SMILES: CCc1ncnc(N2CCN(C(=O)O)CC2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C18H20N6O2/c1-2-15-14(5-3-13-4-6-16(19)20-11-13)17(22-12-21-15)23-7-9-24(10-8-23)18(25)26/h4,6,11-12H,2,7-10H2,1H3,(H2,19,20)(H,25,26)
• InChIKey: SEDQYVHLXYQLMP-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.40
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	2
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 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylic acid (CID 141304463) is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylic acid is CCc1ncnc(N2CCN(C(=O)O)CC2)c1C#Cc1ccc(N)nc1.

What is the InChIKey of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylic acid?

The InChIKey is SEDQYVHLXYQLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-2-15-14(5-3-13-4-6-16(19)20-11-13)17(22-12-21-15)23-7-9-24(10-8-23)18(25)26/h4,6,11-12H,2,7-10H2,1H3,(H2,19,20)(H,25,26).

What are the key properties of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylic acid?

4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 352.40 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 141304463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).