Ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate

C₁₇H₂₃F₂N₃O₂ — CID 156890370

About Ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate

Ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate (PubChem CID 156890370) has the molecular formula C₁₇H₂₃F₂N₃O₂ and a molecular weight of 339.39 g/mol. Its IUPAC name is ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate.

Molecular Properties

• Compound Name: Ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate
• PubChem CID: 156890370
• Molecular Formula: C₁₇H₂₃F₂N₃O₂
• Molecular Weight: 339.39 g/mol
• Exact Mass: 339.18
• IUPAC Name: ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate
• SMILES: CC.CC.COC(=O)c1ccc(-c2nccc(C(F)F)n2)cc1N
• InChI: InChI=1S/C13H11F2N3O2.2C2H6/c1-20-13(19)8-3-2-7(6-9(8)16)12-17-5-4-10(18-12)11(14)15;2*1-2/h2-6,11H,16H2,1H3;2*1-2H3
• InChIKey: DHZSEEABCAZVAI-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 78.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.39
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate?

The IUPAC name of Ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate (CID 156890370) is ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate.

What is the SMILES notation for Ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate?

The canonical SMILES for Ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate is CC.CC.COC(=O)c1ccc(-c2nccc(C(F)F)n2)cc1N.

What is the InChIKey of Ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate?

The InChIKey is DHZSEEABCAZVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O2.2C2H6/c1-20-13(19)8-3-2-7(6-9(8)16)12-17-5-4-10(18-12)11(14)15;2*1-2/h2-6,11H,16H2,1H3;2*1-2H3.

What are the key properties of Ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate?

Ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate has a molecular weight of 339.39 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate is sourced from PubChem (CID 156890370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156890370 — identifiers, structure, computed properties (public domain)

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