3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol

C₂₀H₁₉N₅O — CID 118752996

About 3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol

3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol (PubChem CID 118752996) has the molecular formula C₂₀H₁₉N₅O and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol.

Molecular Properties

• Compound Name: 3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol
• PubChem CID: 118752996
• Molecular Formula: C₂₀H₁₉N₅O
• Molecular Weight: 345.41 g/mol
• Exact Mass: 345.16
• IUPAC Name: 3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol
• SMILES: Cc1nc(N)nc(N)c1C#CC(C)c1cc(O)cc(-c2ccncc2)c1
• InChI: InChI=1S/C20H19N5O/c1-12(3-4-18-13(2)24-20(22)25-19(18)21)15-9-16(11-17(26)10-15)14-5-7-23-8-6-14/h5-12,26H,1-2H3,(H4,21,22,24,25)
• InChIKey: LICWGHPXONKZMR-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 110.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.41
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol?

The IUPAC name of 3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol (CID 118752996) is 3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol.

What is the SMILES notation for 3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol?

The canonical SMILES for 3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol is Cc1nc(N)nc(N)c1C#CC(C)c1cc(O)cc(-c2ccncc2)c1.

What is the InChIKey of 3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol?

The InChIKey is LICWGHPXONKZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-12(3-4-18-13(2)24-20(22)25-19(18)21)15-9-16(11-17(26)10-15)14-5-7-23-8-6-14/h5-12,26H,1-2H3,(H4,21,22,24,25).

What are the key properties of 3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol?

3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol has a molecular weight of 345.41 g/mol, XLogP of 2.87, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol is sourced from PubChem (CID 118752996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118752996 — identifiers, structure, computed properties (public domain)

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