N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine

C₁₂H₁₇N₃O₂ — CID 114160542

About N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine

N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine (PubChem CID 114160542) has the molecular formula C₁₂H₁₇N₃O₂ and a molecular weight of 235.29 g/mol. Its IUPAC name is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine.

Molecular Properties

• Compound Name: N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine
• PubChem CID: 114160542
• Molecular Formula: C₁₂H₁₇N₃O₂
• Molecular Weight: 235.29 g/mol
• Exact Mass: 235.13
• IUPAC Name: N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine
• SMILES: C#CC(CC)NCc1c(OC)ncnc1OC
• InChI: InChI=1S/C12H17N3O2/c1-5-9(6-2)13-7-10-11(16-3)14-8-15-12(10)17-4/h1,8-9,13H,6-7H2,2-4H3
• InChIKey: DHGJFAYMEQELFF-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 56.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	235.29
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine?

The IUPAC name of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine (CID 114160542) is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine.

What is the SMILES notation for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine?

The canonical SMILES for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine is C#CC(CC)NCc1c(OC)ncnc1OC.

What is the InChIKey of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine?

The InChIKey is DHGJFAYMEQELFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-5-9(6-2)13-7-10-11(16-3)14-8-15-12(10)17-4/h1,8-9,13H,6-7H2,2-4H3.

What are the key properties of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine?

N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine has a molecular weight of 235.29 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine is sourced from PubChem (CID 114160542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114160542 — identifiers, structure, computed properties (public domain)

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