methyl 2-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-6-methoxy-2-pyridinyl]oxy]acetate

C21H16ClF4N3O7 — CID 18619204

About methyl 2-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-6-methoxy-2-pyridinyl]oxy]acetate

methyl 2-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-6-methoxy-2-pyridinyl]oxy]acetate (PubChem CID 18619204) has the molecular formula C21H16ClF4N3O7 and a molecular weight of 533.82 g/mol. Its IUPAC name is methyl 2-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-6-methoxy-2-pyridinyl]oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-6-methoxy-2-pyridinyl]oxy]acetate
• PubChem CID: 18619204
• Molecular Formula: C21H16ClF4N3O7
• Molecular Weight: 533.82 g/mol
• Exact Mass: 533.06
• IUPAC Name: methyl 2-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-6-methoxy-2-pyridinyl]oxy]acetate
• SMILES: COC(=O)COc1nc(OC)ccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
• InChI: InChI=1S/C21H16ClF4N3O7/c1-28-15(21(24,25)26)8-17(30)29(20(28)32)12-7-14(10(22)6-11(12)23)36-13-4-5-16(33-2)27-19(13)35-9-18(31)34-3/h4-8H,9H2,1-3H3
• InChIKey: STJLKDQWDKSMIL-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 110.88 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.82
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-6-methoxy-2-pyridinyl]oxy]acetate?

The IUPAC name of methyl 2-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-6-methoxy-2-pyridinyl]oxy]acetate (CID 18619204) is methyl 2-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-6-methoxy-2-pyridinyl]oxy]acetate.

What is the SMILES notation for methyl 2-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-6-methoxy-2-pyridinyl]oxy]acetate?

The canonical SMILES for methyl 2-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-6-methoxy-2-pyridinyl]oxy]acetate is COC(=O)COc1nc(OC)ccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.

What is the InChIKey of methyl 2-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-6-methoxy-2-pyridinyl]oxy]acetate?

The InChIKey is STJLKDQWDKSMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N3O7/c1-28-15(21(24,25)26)8-17(30)29(20(28)32)12-7-14(10(22)6-11(12)23)36-13-4-5-16(33-2)27-19(13)35-9-18(31)34-3/h4-8H,9H2,1-3H3.

What are the key properties of methyl 2-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-6-methoxy-2-pyridinyl]oxy]acetate?

methyl 2-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-6-methoxy-2-pyridinyl]oxy]acetate has a molecular weight of 533.82 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-6-methoxy-2-pyridinyl]oxy]acetate is sourced from PubChem (CID 18619204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).