tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C28H37FN2O6S — CID 59712164

About tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 59712164) has the molecular formula C28H37FN2O6S and a molecular weight of 548.68 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• PubChem CID: 59712164
• Molecular Formula: C28H37FN2O6S
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.24
• IUPAC Name: tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• SMILES: CC(C)c1nc(S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1
• InChI: InChI=1S/C28H37FN2O6S/c1-17(2)24-22(25(18-9-11-19(29)12-10-18)31-26(30-24)38(8,33)34)14-13-20-15-21(36-28(6,7)35-20)16-23(32)37-27(3,4)5/h9-14,17,20-21H,15-16H2,1-8H3/b14-13+/t20-,21-/m1/s1
• InChIKey: BNJKDFDFKYYUGL-SVKRATOZSA-N
• XLogP: 5.46
• TPSA: 104.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 59712164) is tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-methylsulfonyl-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-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The canonical SMILES for tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CC(C)c1nc(S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1.

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

The InChIKey is BNJKDFDFKYYUGL-SVKRATOZSA-N. The full InChI is InChI=1S/C28H37FN2O6S/c1-17(2)24-22(25(18-9-11-19(29)12-10-18)31-26(30-24)38(8,33)34)14-13-20-15-21(36-28(6,7)35-20)16-23(32)37-27(3,4)5/h9-14,17,20-21H,15-16H2,1-8H3/b14-13+/t20-,21-/m1/s1.

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

tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 548.68 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 59712164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).