calcium bis(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)

C50H62CaF2N6O12S2 — CID 58459936

About calcium bis(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)

calcium bis(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) (PubChem CID 58459936) has the molecular formula C50H62CaF2N6O12S2 and a molecular weight of 1081.28 g/mol. Its IUPAC name is calcium bis(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).

Molecular Properties

• Compound Name: calcium bis(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)
• PubChem CID: 58459936
• Molecular Formula: C50H62CaF2N6O12S2
• Molecular Weight: 1081.28 g/mol
• Exact Mass: 1080.35
• IUPAC Name: calcium bis(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)
• SMILES: CC(C)c1nc(N(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]
• InChI: InChI=1S/2C25H32FN3O6S.Ca/c2*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;/h2*7-12,15,18-19H,13-14H2,1-6H3,(H,30,31);/q;;+2/p-2/b2*12-11+
• InChIKey: PVZVUSPWPQRXSF-WUVPNHNWSA-L
• XLogP: 5.35
• TPSA: 243.50 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.28
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of calcium bis(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)?

The IUPAC name of calcium bis(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) (CID 58459936) is calcium bis(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).

What is the SMILES notation for calcium bis(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)?

The canonical SMILES for calcium bis(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) is CC(C)c1nc(N(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].

What is the InChIKey of calcium bis(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)?

The InChIKey is PVZVUSPWPQRXSF-WUVPNHNWSA-L. The full InChI is InChI=1S/2C25H32FN3O6S.Ca/c2*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;/h2*7-12,15,18-19H,13-14H2,1-6H3,(H,30,31);/q;;+2/p-2/b2*12-11+;.

What are the key properties of calcium bis(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)?

calcium bis(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) has a molecular weight of 1081.28 g/mol, XLogP of 5.35, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for calcium bis(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) is sourced from PubChem (CID 58459936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).