methyl (2S)-2-[5-methyl-2-[[3-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate

C25H25F3N2O6 — CID 97033748

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

methyl (2S)-2-[5-methyl-2-[[3-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate (PubChem CID 97033748) has the molecular formula C25H25F3N2O6 and a molecular weight of 506.48 g/mol. Its IUPAC name is methyl (2S)-2-[5-methyl-2-[[3-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[5-methyl-2-[[3-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate
• PubChem CID: 97033748
• Molecular Formula: C25H25F3N2O6
• Molecular Weight: 506.48 g/mol
• Exact Mass: 506.17
• IUPAC Name: methyl (2S)-2-[5-methyl-2-[[3-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate
• SMILES: COC(=O)[C@H](C)Oc1cc(C)ccc1COc1ccc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(C)c1
• InChI: InChI=1S/C25H25F3N2O6/c1-14-6-7-17(20(10-14)36-16(3)23(32)34-5)13-35-18-8-9-19(15(2)11-18)30-22(31)12-21(25(26,27)28)29(4)24(30)33/h6-12,16H,13H2,1-5H3/t16-/m0/s1
• InChIKey: XFLJZMPUYCAMEW-INIZCTEOSA-N
• XLogP: 3.69
• TPSA: 88.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.48
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[5-methyl-2-[[3-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate (CID 97033748) is methyl (2S)-2-[5-methyl-2-[[3-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate.

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

The canonical SMILES for methyl (2S)-2-[5-methyl-2-[[3-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate is COC(=O)[C@H](C)Oc1cc(C)ccc1COc1ccc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(C)c1.

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

The InChIKey is XFLJZMPUYCAMEW-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25F3N2O6/c1-14-6-7-17(20(10-14)36-16(3)23(32)34-5)13-35-18-8-9-19(15(2)11-18)30-22(31)12-21(25(26,27)28)29(4)24(30)33/h6-12,16H,13H2,1-5H3/t16-/m0/s1.

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

methyl (2S)-2-[5-methyl-2-[[3-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate has a molecular weight of 506.48 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[5-methyl-2-[[3-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate is sourced from PubChem (CID 97033748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).