4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazine-1-carbaldehyde

C17H22N8O2 — CID 90600459

About 4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazine-1-carbaldehyde

4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 90600459) has the molecular formula C17H22N8O2 and a molecular weight of 370.42 g/mol. Its IUPAC name is 4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazine-1-carbaldehyde
• PubChem CID: 90600459
• Molecular Formula: C17H22N8O2
• Molecular Weight: 370.42 g/mol
• Exact Mass: 370.19
• IUPAC Name: 4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazine-1-carbaldehyde
• SMILES: O=CN1CCN(C(=O)C2CCN(c3cc(-n4cncn4)ncn3)CC2)CC1
• InChI: InChI=1S/C17H22N8O2/c26-13-22-5-7-24(8-6-22)17(27)14-1-3-23(4-2-14)15-9-16(20-11-19-15)25-12-18-10-21-25/h9-14H,1-8H2
• InChIKey: AFONONUFWSNKID-UHFFFAOYSA-N
• XLogP: -0.43
• TPSA: 100.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.42
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazine-1-carbaldehyde?

The IUPAC name of 4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazine-1-carbaldehyde (CID 90600459) is 4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazine-1-carbaldehyde.

What is the SMILES notation for 4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazine-1-carbaldehyde?

The canonical SMILES for 4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)C2CCN(c3cc(-n4cncn4)ncn3)CC2)CC1.

What is the InChIKey of 4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazine-1-carbaldehyde?

The InChIKey is AFONONUFWSNKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8O2/c26-13-22-5-7-24(8-6-22)17(27)14-1-3-23(4-2-14)15-9-16(20-11-19-15)25-12-18-10-21-25/h9-14H,1-8H2.

What are the key properties of 4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazine-1-carbaldehyde?

4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 370.42 g/mol, XLogP of -0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 90600459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).