methyl 3-[tert-butyl(dimethyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate

C29H42FN3O6SSi — CID 77293252

About methyl 3-[tert-butyl(dimethyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate

methyl 3-[tert-butyl(dimethyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate (PubChem CID 77293252) has the molecular formula C29H42FN3O6SSi and a molecular weight of 607.82 g/mol. Its IUPAC name is methyl 3-[tert-butyl(dimethyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate.

Molecular Properties

• Compound Name: methyl 3-[tert-butyl(dimethyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate
• PubChem CID: 77293252
• Molecular Formula: C29H42FN3O6SSi
• Molecular Weight: 607.82 g/mol
• Exact Mass: 607.25
• IUPAC Name: methyl 3-[tert-butyl(dimethyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate
• SMILES: COC(=O)CC(CC(=O)C=Cc1c(-c2ccc(F)cc2)nc(NCS(C)(=O)=O)nc1C(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H42FN3O6SSi/c1-19(2)26-24(15-14-22(34)16-23(17-25(35)38-6)39-41(8,9)29(3,4)5)27(20-10-12-21(30)13-11-20)33-28(32-26)31-18-40(7,36)37/h10-15,19,23H,16-18H2,1-9H3,(H,31,32,33)
• InChIKey: WJVMBLBRTMYCFL-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 124.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.82
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[tert-butyl(dimethyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate?

The IUPAC name of methyl 3-[tert-butyl(dimethyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate (CID 77293252) is methyl 3-[tert-butyl(dimethyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate.

What is the SMILES notation for methyl 3-[tert-butyl(dimethyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate?

The canonical SMILES for methyl 3-[tert-butyl(dimethyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate is COC(=O)CC(CC(=O)C=Cc1c(-c2ccc(F)cc2)nc(NCS(C)(=O)=O)nc1C(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl 3-[tert-butyl(dimethyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate?

The InChIKey is WJVMBLBRTMYCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FN3O6SSi/c1-19(2)26-24(15-14-22(34)16-23(17-25(35)38-6)39-41(8,9)29(3,4)5)27(20-10-12-21(30)13-11-20)33-28(32-26)31-18-40(7,36)37/h10-15,19,23H,16-18H2,1-9H3,(H,31,32,33).

What are the key properties of methyl 3-[tert-butyl(dimethyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate?

methyl 3-[tert-butyl(dimethyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate has a molecular weight of 607.82 g/mol, XLogP of 5.75, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[tert-butyl(dimethyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate is sourced from PubChem (CID 77293252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).