1-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one

C26H34FN3O3S — CID 143917649

About 1-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one

1-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one (PubChem CID 143917649) has the molecular formula C26H34FN3O3S and a molecular weight of 487.64 g/mol. Its IUPAC name is 1-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one
• PubChem CID: 143917649
• Molecular Formula: C26H34FN3O3S
• Molecular Weight: 487.64 g/mol
• Exact Mass: 487.23
• IUPAC Name: 1-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one
• SMILES: CSN(C)c1nc(-c2ccc(F)cc2)c(/C=C/C2CC(CC(C)=O)OC(C)(C)O2)c(C(C)C)n1
• InChI: InChI=1S/C26H34FN3O3S/c1-16(2)23-22(13-12-20-15-21(14-17(3)31)33-26(4,5)32-20)24(18-8-10-19(27)11-9-18)29-25(28-23)30(6)34-7/h8-13,16,20-21H,14-15H2,1-7H3/b13-12+
• InChIKey: COTARHYSGAJGEQ-OUKQBFOZSA-N
• XLogP: 6.02
• TPSA: 64.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.64
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one (CID 143917649) is 1-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one.

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

The canonical SMILES for 1-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one is CSN(C)c1nc(-c2ccc(F)cc2)c(/C=C/C2CC(CC(C)=O)OC(C)(C)O2)c(C(C)C)n1.

What is the InChIKey of 1-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one?

The InChIKey is COTARHYSGAJGEQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H34FN3O3S/c1-16(2)23-22(13-12-20-15-21(14-17(3)31)33-26(4,5)32-20)24(18-8-10-19(27)11-9-18)29-25(28-23)30(6)34-7/h8-13,16,20-21H,14-15H2,1-7H3/b13-12+.

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

1-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one has a molecular weight of 487.64 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one is sourced from PubChem (CID 143917649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).