6-Heptyl-1,4-dihydropyrimidine

C₁₁H₂₀N₂ — CID 166663011

About 6-Heptyl-1,4-dihydropyrimidine

6-Heptyl-1,4-dihydropyrimidine (PubChem CID 166663011) has the molecular formula C₁₁H₂₀N₂ and a molecular weight of 180.30 g/mol. Its IUPAC name is 6-heptyl-1,4-dihydropyrimidine.

Molecular Properties

• Compound Name: 6-Heptyl-1,4-dihydropyrimidine
• PubChem CID: 166663011
• Molecular Formula: C₁₁H₂₀N₂
• Molecular Weight: 180.30 g/mol
• Exact Mass: 180.16
• IUPAC Name: 6-heptyl-1,4-dihydropyrimidine
• SMILES: CCCCCCCC1=CCN=CN1
• InChI: InChI=1S/C11H20N2/c1-2-3-4-5-6-7-11-8-9-12-10-13-11/h8,10H,2-7,9H2,1H3,(H,12,13)
• InChIKey: HCDVSHROONNPJK-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	180.30
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-Heptyl-1,4-dihydropyrimidine?

The IUPAC name of 6-Heptyl-1,4-dihydropyrimidine (CID 166663011) is 6-heptyl-1,4-dihydropyrimidine.

What is the SMILES notation for 6-Heptyl-1,4-dihydropyrimidine?

The canonical SMILES for 6-Heptyl-1,4-dihydropyrimidine is CCCCCCCC1=CCN=CN1.

What is the InChIKey of 6-Heptyl-1,4-dihydropyrimidine?

The InChIKey is HCDVSHROONNPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-2-3-4-5-6-7-11-8-9-12-10-13-11/h8,10H,2-7,9H2,1H3,(H,12,13).

What are the key properties of 6-Heptyl-1,4-dihydropyrimidine?

6-Heptyl-1,4-dihydropyrimidine has a molecular weight of 180.30 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-Heptyl-1,4-dihydropyrimidine is sourced from PubChem (CID 166663011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166663011 — identifiers, structure, computed properties (public domain)

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