tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfinyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C29H40FN3O5S — CID 90688759

About tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfinyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfinyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 90688759) has the molecular formula C29H40FN3O5S and a molecular weight of 561.72 g/mol. Its IUPAC name is tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfinyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfinyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• PubChem CID: 90688759
• Molecular Formula: C29H40FN3O5S
• Molecular Weight: 561.72 g/mol
• Exact Mass: 561.27
• IUPAC Name: tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfinyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• SMILES: CC(C)c1nc(N(C)S(C)=O)nc(-c2ccc(F)cc2)c1C=CC1CC(CC(=O)OC(C)(C)C)OC(C)(C)O1
• InChI: InChI=1S/C29H40FN3O5S/c1-18(2)25-23(26(19-10-12-20(30)13-11-19)32-27(31-25)33(8)39(9)35)15-14-21-16-22(37-29(6,7)36-21)17-24(34)38-28(3,4)5/h10-15,18,21-22H,16-17H2,1-9H3
• InChIKey: XZPGKBUDDMCVTD-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 90.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.72
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfinyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The IUPAC name of tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfinyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 90688759) is tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfinyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

What is the SMILES notation for tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfinyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The canonical SMILES for tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfinyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CC(C)c1nc(N(C)S(C)=O)nc(-c2ccc(F)cc2)c1C=CC1CC(CC(=O)OC(C)(C)C)OC(C)(C)O1.

What is the InChIKey of tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfinyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The InChIKey is XZPGKBUDDMCVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN3O5S/c1-18(2)25-23(26(19-10-12-20(30)13-11-19)32-27(31-25)33(8)39(9)35)15-14-21-16-22(37-29(6,7)36-21)17-24(34)38-28(3,4)5/h10-15,18,21-22H,16-17H2,1-9H3.

What are the key properties of tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfinyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfinyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 561.72 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfinyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 90688759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).