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

C₂₀H₁₉N₅O — CID 118753020

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

3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-pyridin-4-ylphenol (PubChem CID 118753020) has the molecular formula C₂₀H₁₉N₅O and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-pyridin-4-ylphenol.

Molecular Properties

• Compound Name: 3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-pyridin-4-ylphenol
• PubChem CID: 118753020
• Molecular Formula: C₂₀H₁₉N₅O
• Molecular Weight: 345.41 g/mol
• Exact Mass: 345.16
• IUPAC Name: 3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-pyridin-4-ylphenol
• SMILES: CCc1nc(N)nc(N)c1C#CCc1cc(O)cc(-c2ccncc2)c1
• InChI: InChI=1S/C20H19N5O/c1-2-18-17(19(21)25-20(22)24-18)5-3-4-13-10-15(12-16(26)11-13)14-6-8-23-9-7-14/h6-12,26H,2,4H2,1H3,(H4,21,22,24,25)
• InChIKey: INPGPHDXMLTJME-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 110.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.41
LogP ≤ 5	2.57
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-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-pyridin-4-ylphenol?

The IUPAC name of 3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-pyridin-4-ylphenol (CID 118753020) is 3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-pyridin-4-ylphenol.

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

The canonical SMILES for 3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-pyridin-4-ylphenol is CCc1nc(N)nc(N)c1C#CCc1cc(O)cc(-c2ccncc2)c1.

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

The InChIKey is INPGPHDXMLTJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-2-18-17(19(21)25-20(22)24-18)5-3-4-13-10-15(12-16(26)11-13)14-6-8-23-9-7-14/h6-12,26H,2,4H2,1H3,(H4,21,22,24,25).

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

3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-pyridin-4-ylphenol has a molecular weight of 345.41 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-pyridin-4-ylphenol is sourced from PubChem (CID 118753020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118753020 — identifiers, structure, computed properties (public domain)

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