[1-[[(2R)-oxiran-2-yl]methoxy]-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate

C19H15ClF4N2O7 — CID 170444611

About [1-[[(2R)-oxiran-2-yl]methoxy]-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate

[1-[[(2R)-oxiran-2-yl]methoxy]-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate (PubChem CID 170444611) has the molecular formula C19H15ClF4N2O7 and a molecular weight of 494.78 g/mol. Its IUPAC name is [1-[[(2R)-oxiran-2-yl]methoxy]-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [1-[[(2R)-oxiran-2-yl]methoxy]-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
• PubChem CID: 170444611
• Molecular Formula: C19H15ClF4N2O7
• Molecular Weight: 494.78 g/mol
• Exact Mass: 494.05
• IUPAC Name: [1-[[(2R)-oxiran-2-yl]methoxy]-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
• SMILES: CC(OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)C(=O)OC[C@H]1CO1
• InChI: InChI=1S/C19H15ClF4N2O7/c1-8(16(28)32-7-9-6-31-9)33-17(29)10-3-13(12(21)4-11(10)20)26-15(27)5-14(19(22,23)24)25(2)18(26)30/h3-5,8-9H,6-7H2,1-2H3/t8?,9-/m1/s1
• InChIKey: AMLIUNLJNOUASZ-YGPZHTELSA-N
• XLogP: 1.83
• TPSA: 109.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.78
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[(2R)-oxiran-2-yl]methoxy]-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?

The IUPAC name of [1-[[(2R)-oxiran-2-yl]methoxy]-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate (CID 170444611) is [1-[[(2R)-oxiran-2-yl]methoxy]-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate.

What is the SMILES notation for [1-[[(2R)-oxiran-2-yl]methoxy]-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?

The canonical SMILES for [1-[[(2R)-oxiran-2-yl]methoxy]-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate is CC(OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)C(=O)OC[C@H]1CO1.

What is the InChIKey of [1-[[(2R)-oxiran-2-yl]methoxy]-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?

The InChIKey is AMLIUNLJNOUASZ-YGPZHTELSA-N. The full InChI is InChI=1S/C19H15ClF4N2O7/c1-8(16(28)32-7-9-6-31-9)33-17(29)10-3-13(12(21)4-11(10)20)26-15(27)5-14(19(22,23)24)25(2)18(26)30/h3-5,8-9H,6-7H2,1-2H3/t8?,9-/m1/s1.

What are the key properties of [1-[[(2R)-oxiran-2-yl]methoxy]-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?

[1-[[(2R)-oxiran-2-yl]methoxy]-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate has a molecular weight of 494.78 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R)-oxiran-2-yl]methoxy]-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate is sourced from PubChem (CID 170444611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).