Ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate

C₁₆H₁₈F₂N₂O₃ — CID 51109706

About Ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate

Ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate (PubChem CID 51109706) has the molecular formula C₁₆H₁₈F₂N₂O₃ and a molecular weight of 324.33 g/mol. Its IUPAC name is ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: Ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
• PubChem CID: 51109706
• Molecular Formula: C₁₆H₁₈F₂N₂O₃
• Molecular Weight: 324.33 g/mol
• Exact Mass: 324.13
• IUPAC Name: ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(C)C(=O)N(C)C1c1ccc(F)cc1F
• InChI: InChI=1S/C16H18F2N2O3/c1-5-23-15(21)13-9(2)19(3)16(22)20(4)14(13)11-7-6-10(17)8-12(11)18/h6-8,14H,5H2,1-4H3
• InChIKey: OBXOSCGWPHSLJF-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.33
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?

The IUPAC name of Ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate (CID 51109706) is ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate.

What is the SMILES notation for Ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?

The canonical SMILES for Ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(=O)N(C)C1c1ccc(F)cc1F.

What is the InChIKey of Ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?

The InChIKey is OBXOSCGWPHSLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O3/c1-5-23-15(21)13-9(2)19(3)16(22)20(4)14(13)11-7-6-10(17)8-12(11)18/h6-8,14H,5H2,1-4H3.

What are the key properties of Ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?

Ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate has a molecular weight of 324.33 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 51109706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 51109706 — identifiers, structure, computed properties (public domain)

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