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

C20H20ClF4N3O7 — CID 87344183

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

methyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate (PubChem CID 87344183) has the molecular formula C20H20ClF4N3O7 and a molecular weight of 525.84 g/mol. Its IUPAC name is methyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate
• PubChem CID: 87344183
• Molecular Formula: C20H20ClF4N3O7
• Molecular Weight: 525.84 g/mol
• Exact Mass: 525.09
• IUPAC Name: methyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate
• SMILES: COC(=O)CCNOCC(=O)C(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
• InChI: InChI=1S/C20H20ClF4N3O7/c1-10(14(29)9-34-26-5-4-18(31)33-3)35-15-7-13(12(22)6-11(15)21)28-17(30)8-16(20(23,24)25)27(2)19(28)32/h6-8,10,26H,4-5,9H2,1-3H3
• InChIKey: NNJQSWZCPAOIRO-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 117.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.84
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate (CID 87344183) is methyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate.

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

The canonical SMILES for methyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate is COC(=O)CCNOCC(=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-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate?

The InChIKey is NNJQSWZCPAOIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF4N3O7/c1-10(14(29)9-34-26-5-4-18(31)33-3)35-15-7-13(12(22)6-11(15)21)28-17(30)8-16(20(23,24)25)27(2)19(28)32/h6-8,10,26H,4-5,9H2,1-3H3.

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

methyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate has a molecular weight of 525.84 g/mol, XLogP of 1.77, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate is sourced from PubChem (CID 87344183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).