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

C24H39N5 — CID 66903798

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

4-(azepan-1-yl)-N-[1-(3,7-dimethylocta-2,6-dienyl)pyrrolidin-3-yl]pyrimidin-2-amine (PubChem CID 66903798) has the molecular formula C24H39N5 and a molecular weight of 397.61 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-(3,7-dimethylocta-2,6-dienyl)pyrrolidin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(azepan-1-yl)-N-[1-(3,7-dimethylocta-2,6-dienyl)pyrrolidin-3-yl]pyrimidin-2-amine
• PubChem CID: 66903798
• Molecular Formula: C24H39N5
• Molecular Weight: 397.61 g/mol
• Exact Mass: 397.32
• IUPAC Name: 4-(azepan-1-yl)-N-[1-(3,7-dimethylocta-2,6-dienyl)pyrrolidin-3-yl]pyrimidin-2-amine
• SMILES: CC(C)=CCCC(C)=CCN1CCC(Nc2nccc(N3CCCCCC3)n2)C1
• InChI: InChI=1S/C24H39N5/c1-20(2)9-8-10-21(3)12-17-28-18-13-22(19-28)26-24-25-14-11-23(27-24)29-15-6-4-5-7-16-29/h9,11-12,14,22H,4-8,10,13,15-19H2,1-3H3,(H,25,26,27)
• InChIKey: SHIXJFFZILBHJW-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.61
LogP ≤ 5	5.04
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-(3,7-dimethylocta-2,6-dienyl)pyrrolidin-3-yl]pyrimidin-2-amine?

The IUPAC name of 4-(azepan-1-yl)-N-[1-(3,7-dimethylocta-2,6-dienyl)pyrrolidin-3-yl]pyrimidin-2-amine (CID 66903798) is 4-(azepan-1-yl)-N-[1-(3,7-dimethylocta-2,6-dienyl)pyrrolidin-3-yl]pyrimidin-2-amine.

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

The canonical SMILES for 4-(azepan-1-yl)-N-[1-(3,7-dimethylocta-2,6-dienyl)pyrrolidin-3-yl]pyrimidin-2-amine is CC(C)=CCCC(C)=CCN1CCC(Nc2nccc(N3CCCCCC3)n2)C1.

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

The InChIKey is SHIXJFFZILBHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5/c1-20(2)9-8-10-21(3)12-17-28-18-13-22(19-28)26-24-25-14-11-23(27-24)29-15-6-4-5-7-16-29/h9,11-12,14,22H,4-8,10,13,15-19H2,1-3H3,(H,25,26,27).

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

4-(azepan-1-yl)-N-[1-(3,7-dimethylocta-2,6-dienyl)pyrrolidin-3-yl]pyrimidin-2-amine has a molecular weight of 397.61 g/mol, XLogP of 5.04, 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-(3,7-dimethylocta-2,6-dienyl)pyrrolidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 66903798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).