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

C₂₁H₂₁N₅O — CID 118753245

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

3-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol (PubChem CID 118753245) has the molecular formula C₂₁H₂₁N₅O and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol.

Molecular Properties

• Compound Name: 3-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol
• PubChem CID: 118753245
• Molecular Formula: C₂₁H₂₁N₅O
• Molecular Weight: 359.43 g/mol
• Exact Mass: 359.17
• IUPAC Name: 3-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol
• SMILES: CCc1nc(N)nc(N)c1C#CC(C)c1cc(O)cc(-c2ccncc2)c1
• InChI: InChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)5-4-13(2)15-10-16(12-17(27)11-15)14-6-8-24-9-7-14/h6-13,27H,3H2,1-2H3,(H4,22,23,25,26)
• InChIKey: IXIFWIBCVJFBNR-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 110.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.43
LogP ≤ 5	3.13
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-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol?

The IUPAC name of 3-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol (CID 118753245) is 3-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol.

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

The canonical SMILES for 3-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol is CCc1nc(N)nc(N)c1C#CC(C)c1cc(O)cc(-c2ccncc2)c1.

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

The InChIKey is IXIFWIBCVJFBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)5-4-13(2)15-10-16(12-17(27)11-15)14-6-8-24-9-7-14/h6-13,27H,3H2,1-2H3,(H4,22,23,25,26).

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

3-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol has a molecular weight of 359.43 g/mol, XLogP of 3.13, 3 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-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol is sourced from PubChem (CID 118753245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118753245 — identifiers, structure, computed properties (public domain)

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