methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoyl-methoxyamino]propanoate

C20H20ClF4N3O7 — CID 87344138

About methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoyl-methoxyamino]propanoate

methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoyl-methoxyamino]propanoate (PubChem CID 87344138) has the molecular formula C20H20ClF4N3O7 and a molecular weight of 525.84 g/mol. Its IUPAC name is methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoyl-methoxyamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoyl-methoxyamino]propanoate
• PubChem CID: 87344138
• Molecular Formula: C20H20ClF4N3O7
• Molecular Weight: 525.84 g/mol
• Exact Mass: 525.09
• IUPAC Name: methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoyl-methoxyamino]propanoate
• SMILES: COC(=O)CCN(OC)C(=O)C(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
• InChI: InChI=1S/C20H20ClF4N3O7/c1-10(18(31)27(34-4)6-5-17(30)33-3)35-14-8-13(12(22)7-11(14)21)28-16(29)9-15(20(23,24)25)26(2)19(28)32/h7-10H,5-6H2,1-4H3
• InChIKey: NYFXXJUWJMOHNJ-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 109.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.84
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoyl-methoxyamino]propanoate?

The IUPAC name of methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoyl-methoxyamino]propanoate (CID 87344138) is methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoyl-methoxyamino]propanoate.

What is the SMILES notation for methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoyl-methoxyamino]propanoate?

The canonical SMILES for methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoyl-methoxyamino]propanoate is COC(=O)CCN(OC)C(=O)C(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.

What is the InChIKey of methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoyl-methoxyamino]propanoate?

The InChIKey is NYFXXJUWJMOHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF4N3O7/c1-10(18(31)27(34-4)6-5-17(30)33-3)35-14-8-13(12(22)7-11(14)21)28-16(29)9-15(20(23,24)25)26(2)19(28)32/h7-10H,5-6H2,1-4H3.

What are the key properties of methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoyl-methoxyamino]propanoate?

methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoyl-methoxyamino]propanoate has a molecular weight of 525.84 g/mol, XLogP of 2.07, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoyl-methoxyamino]propanoate is sourced from PubChem (CID 87344138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).