tert-butyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dioxohept-6-enoate;methane

C27H36FN3O6S — CID 144775336

About tert-butyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dioxohept-6-enoate;methane

tert-butyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dioxohept-6-enoate;methane (PubChem CID 144775336) has the molecular formula C27H36FN3O6S and a molecular weight of 549.67 g/mol. Its IUPAC name is tert-butyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dioxohept-6-enoate;methane.

Molecular Properties

• Compound Name: tert-butyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dioxohept-6-enoate;methane
• PubChem CID: 144775336
• Molecular Formula: C27H36FN3O6S
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.23
• IUPAC Name: tert-butyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dioxohept-6-enoate;methane
• SMILES: C.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C(=O)CC(=O)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H32FN3O6S.CH4/c1-16(2)23-21(13-12-19(31)14-20(32)15-22(33)36-26(3,4)5)24(17-8-10-18(27)11-9-17)29-25(28-23)30(6)37(7,34)35;/h8-13,16H,14-15H2,1-7H3;1H4/b13-12+
• InChIKey: PZKSQGIXSAHUOO-UEIGIMKUSA-N
• XLogP: 4.71
• TPSA: 123.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dioxohept-6-enoate;methane?

The IUPAC name of tert-butyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dioxohept-6-enoate;methane (CID 144775336) is tert-butyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dioxohept-6-enoate;methane.

What is the SMILES notation for tert-butyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dioxohept-6-enoate;methane?

The canonical SMILES for tert-butyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dioxohept-6-enoate;methane is C.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C(=O)CC(=O)CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dioxohept-6-enoate;methane?

The InChIKey is PZKSQGIXSAHUOO-UEIGIMKUSA-N. The full InChI is InChI=1S/C26H32FN3O6S.CH4/c1-16(2)23-21(13-12-19(31)14-20(32)15-22(33)36-26(3,4)5)24(17-8-10-18(27)11-9-17)29-25(28-23)30(6)37(7,34)35;/h8-13,16H,14-15H2,1-7H3;1H4/b13-12+;.

What are the key properties of tert-butyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dioxohept-6-enoate;methane?

tert-butyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dioxohept-6-enoate;methane has a molecular weight of 549.67 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dioxohept-6-enoate;methane is sourced from PubChem (CID 144775336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).