4-(azepan-1-yl)-N-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidin-4-yl]pyrimidin-2-amine

C25H41N5 — CID 66903427

About 4-(azepan-1-yl)-N-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidin-4-yl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidin-4-yl]pyrimidin-2-amine (PubChem CID 66903427) has the molecular formula C25H41N5 and a molecular weight of 411.64 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidin-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(azepan-1-yl)-N-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidin-4-yl]pyrimidin-2-amine
• PubChem CID: 66903427
• Molecular Formula: C25H41N5
• Molecular Weight: 411.64 g/mol
• Exact Mass: 411.34
• IUPAC Name: 4-(azepan-1-yl)-N-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidin-4-yl]pyrimidin-2-amine
• SMILES: CC(C)=CCC/C(C)=C/CN1CCC(Nc2nccc(N3CCCCCC3)n2)CC1
• InChI: InChI=1S/C25H41N5/c1-21(2)9-8-10-22(3)12-18-29-19-13-23(14-20-29)27-25-26-15-11-24(28-25)30-16-6-4-5-7-17-30/h9,11-12,15,23H,4-8,10,13-14,16-20H2,1-3H3,(H,26,27,28)/b22-12+
• InChIKey: BLBYMGIKZCCXPM-WSDLNYQXSA-N
• XLogP: 5.43
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.64
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidin-4-yl]pyrimidin-2-amine?

The IUPAC name of 4-(azepan-1-yl)-N-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidin-4-yl]pyrimidin-2-amine (CID 66903427) is 4-(azepan-1-yl)-N-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidin-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-(azepan-1-yl)-N-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidin-4-yl]pyrimidin-2-amine?

The canonical SMILES for 4-(azepan-1-yl)-N-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidin-4-yl]pyrimidin-2-amine is CC(C)=CCC/C(C)=C/CN1CCC(Nc2nccc(N3CCCCCC3)n2)CC1.

What is the InChIKey of 4-(azepan-1-yl)-N-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidin-4-yl]pyrimidin-2-amine?

The InChIKey is BLBYMGIKZCCXPM-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H41N5/c1-21(2)9-8-10-22(3)12-18-29-19-13-23(14-20-29)27-25-26-15-11-24(28-25)30-16-6-4-5-7-17-30/h9,11-12,15,23H,4-8,10,13-14,16-20H2,1-3H3,(H,26,27,28)/b22-12+.

What are the key properties of 4-(azepan-1-yl)-N-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidin-4-yl]pyrimidin-2-amine?

4-(azepan-1-yl)-N-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidin-4-yl]pyrimidin-2-amine has a molecular weight of 411.64 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-yl)-N-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 66903427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).