methyl 2-[6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate

C22H25F4N3O5 — CID 155743903

About methyl 2-[6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate

methyl 2-[6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate (PubChem CID 155743903) has the molecular formula C22H25F4N3O5 and a molecular weight of 487.45 g/mol. Its IUPAC name is methyl 2-[6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate.

Molecular Properties

• Compound Name: methyl 2-[6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate
• PubChem CID: 155743903
• Molecular Formula: C22H25F4N3O5
• Molecular Weight: 487.45 g/mol
• Exact Mass: 487.17
• IUPAC Name: methyl 2-[6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate
• SMILES: COC(=O)C(F)c1nc(C)nc(NCc2cccc(C(F)(F)C(C)(C)O)c2F)c1C1OCCO1
• InChI: InChI=1S/C22H25F4N3O5/c1-11-28-17(16(24)19(30)32-4)14(20-33-8-9-34-20)18(29-11)27-10-12-6-5-7-13(15(12)23)22(25,26)21(2,3)31/h5-7,16,20,31H,8-10H2,1-4H3,(H,27,28,29)
• InChIKey: TVYVBXMRHIVLSL-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 102.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.45
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate?

The IUPAC name of methyl 2-[6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate (CID 155743903) is methyl 2-[6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate.

What is the SMILES notation for methyl 2-[6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate?

The canonical SMILES for methyl 2-[6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate is COC(=O)C(F)c1nc(C)nc(NCc2cccc(C(F)(F)C(C)(C)O)c2F)c1C1OCCO1.

What is the InChIKey of methyl 2-[6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate?

The InChIKey is TVYVBXMRHIVLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N3O5/c1-11-28-17(16(24)19(30)32-4)14(20-33-8-9-34-20)18(29-11)27-10-12-6-5-7-13(15(12)23)22(25,26)21(2,3)31/h5-7,16,20,31H,8-10H2,1-4H3,(H,27,28,29).

What are the key properties of methyl 2-[6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate?

methyl 2-[6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate has a molecular weight of 487.45 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate is sourced from PubChem (CID 155743903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).