calcium;disodium;tert-butyl 2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;bis(2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate);hydroxide

C107H137CaF4N9Na2O25S4 — CID 159677077

About calcium;disodium;tert-butyl 2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;bis(2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate);hydroxide

calcium;disodium;tert-butyl 2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;bis(2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate);hydroxide (PubChem CID 159677077) has the molecular formula C107H137CaF4N9Na2O25S4 and a molecular weight of 2239.63 g/mol. Its IUPAC name is calcium;disodium;tert-butyl 2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;bis(2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate);hydroxide.

Molecular Properties

• Compound Name: calcium;disodium;tert-butyl 2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;bis(2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate);hydroxide
• PubChem CID: 159677077
• Molecular Formula: C107H137CaF4N9Na2O25S4
• Molecular Weight: 2239.63 g/mol
• Exact Mass: 2237.80
• IUPAC Name: calcium;disodium;tert-butyl 2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;bis(2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate);hydroxide
• SMILES: CC(C)c1nc(C(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C1CC(CC(=O)OC(C)(C)C)OC(C)(C)O1.CC(C)c1nc(C(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C1CC(CC(=O)[O-])OC(C)(C)O1.CC(C)c1nc(C(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C1CC(CC(=O)[O-])OC(C)(C)O1.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C1CC(CC(=O)[O-])OC(C)(C)O1.[Ca+2].[Na+].[Na+].[OH-]
• InChI: InChI=1S/C30H41FN2O6S.2C26H33FN2O6S.C25H32FN3O6S.Ca.2Na.H2O/c1-18(2)26-24(15-14-22-16-23(38-30(7,8)37-22)17-25(34)39-29(4,5)6)27(20-10-12-21(31)13-11-20)33-28(32-26)19(3)40(9,35)36;2*1-15(2)23-21(12-11-19-13-20(14-22(30)31)35-26(4,5)34-19)24(17-7-9-18(27)10-8-17)29-25(28-23)16(3)36(6,32)33;1-15(2)22-20(12-11-18-13-19(14-21(30)31)35-25(3,4)34-18)23(16-7-9-17(26)10-8-16)28-24(27-22)29(5)36(6,32)33;;;;/h10-15,18-19,22-23H,16-17H2,1-9H3;2*7-12,15-16,19-20H,13-14H2,1-6H3,(H,30,31);7-12,15,18-19H,13-14H2,1-6H3,(H,30,31);;;;1H2/q;;;;+2;2*+1;/p-4/b15-14+;3*12-11+
• InChIKey: MUSSYGPDJWGGLI-UGXNSFPUSA-J
• XLogP: 9.63
• TPSA: 493.45 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 32
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2239.63
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of calcium;disodium;tert-butyl 2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;bis(2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate);hydroxide?

The IUPAC name of calcium;disodium;tert-butyl 2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;bis(2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate);hydroxide (CID 159677077) is calcium;disodium;tert-butyl 2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;bis(2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate);hydroxide.

What is the SMILES notation for calcium;disodium;tert-butyl 2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;bis(2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate);hydroxide?

The canonical SMILES for calcium;disodium;tert-butyl 2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;bis(2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate);hydroxide is CC(C)c1nc(C(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C1CC(CC(=O)OC(C)(C)C)OC(C)(C)O1.CC(C)c1nc(C(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C1CC(CC(=O)[O-])OC(C)(C)O1.CC(C)c1nc(C(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C1CC(CC(=O)[O-])OC(C)(C)O1.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C1CC(CC(=O)[O-])OC(C)(C)O1.[Ca+2].[Na+].[Na+].[OH-].

What is the InChIKey of calcium;disodium;tert-butyl 2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;bis(2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate);hydroxide?

The InChIKey is MUSSYGPDJWGGLI-UGXNSFPUSA-J. The full InChI is InChI=1S/C30H41FN2O6S.2C26H33FN2O6S.C25H32FN3O6S.Ca.2Na.H2O/c1-18(2)26-24(15-14-22-16-23(38-30(7,8)37-22)17-25(34)39-29(4,5)6)27(20-10-12-21(31)13-11-20)33-28(32-26)19(3)40(9,35)36;2*1-15(2)23-21(12-11-19-13-20(14-22(30)31)35-26(4,5)34-19)24(17-7-9-18(27)10-8-17)29-25(28-23)16(3)36(6,32)33;1-15(2)22-20(12-11-18-13-19(14-21(30)31)35-25(3,4)34-18)23(16-7-9-17(26)10-8-16)28-24(27-22)29(5)36(6,32)33;;;;/h10-15,18-19,22-23H,16-17H2,1-9H3;2*7-12,15-16,19-20H,13-14H2,1-6H3,(H,30,31);7-12,15,18-19H,13-14H2,1-6H3,(H,30,31);;;;1H2/q;;;;+2;2*+1;/p-4/b15-14+;3*12-11+;;;;.

What are the key properties of calcium;disodium;tert-butyl 2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;bis(2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate);hydroxide?

calcium;disodium;tert-butyl 2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;bis(2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate);hydroxide has a molecular weight of 2239.63 g/mol, XLogP of 9.63, 32 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;disodium;tert-butyl 2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;bis(2-[6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylsulfonylethyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate);hydroxide is sourced from PubChem (CID 159677077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).