[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate

C₂₀H₁₇N₃O₄ — CID 55475500

About [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate

[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate (PubChem CID 55475500) has the molecular formula C₂₀H₁₇N₃O₄ and a molecular weight of 363.37 g/mol. Its IUPAC name is [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate.

Molecular Properties

• Compound Name: [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate
• PubChem CID: 55475500
• Molecular Formula: C₂₀H₁₇N₃O₄
• Molecular Weight: 363.37 g/mol
• Exact Mass: 363.12
• IUPAC Name: [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate
• SMILES: CC(OC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)Nc1ncccn1
• InChI: InChI=1S/C20H17N3O4/c1-14(18(24)23-20-21-12-5-13-22-20)26-19(25)15-8-10-17(11-9-15)27-16-6-3-2-4-7-16/h2-14H,1H3,(H,21,22,23,24)
• InChIKey: BFLAWMDUSKRRNP-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 90.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.37
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate?

The IUPAC name of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate (CID 55475500) is [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate.

What is the SMILES notation for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate?

The canonical SMILES for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate is CC(OC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)Nc1ncccn1.

What is the InChIKey of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate?

The InChIKey is BFLAWMDUSKRRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-14(18(24)23-20-21-12-5-13-22-20)26-19(25)15-8-10-17(11-9-15)27-16-6-3-2-4-7-16/h2-14H,1H3,(H,21,22,23,24).

What are the key properties of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate?

[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate has a molecular weight of 363.37 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate is sourced from PubChem (CID 55475500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 55475500 — identifiers, structure, computed properties (public domain)

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