(4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(6-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrimidine;(4S)-3-(4-iodophenyl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

C84H77BF2IN13O8 — CID 158092179

About (4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(6-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrimidine;(4S)-3-(4-iodophenyl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(6-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrimidine;(4S)-3-(4-iodophenyl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 158092179) has the molecular formula C84H77BF2IN13O8 and a molecular weight of 1572.33 g/mol. Its IUPAC name is (4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(6-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrimidine;(4S)-3-(4-iodophenyl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(6-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrimidine;(4S)-3-(4-iodophenyl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
• PubChem CID: 158092179
• Molecular Formula: C84H77BF2IN13O8
• Molecular Weight: 1572.33 g/mol
• Exact Mass: 1571.51
• IUPAC Name: (4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(6-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrimidine;(4S)-3-(4-iodophenyl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
• SMILES: CC1(C)OB(c2cnc(F)c(-c3ncccn3)c2)OC1(C)C.CC1(C)OC(=O)N(c2ccc(-c3cnc(F)c(-c4ncccn4)c3)cc2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(c2ccc(-c3cnc(N)c(-c4ncccn4)c3)cc2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(c2ccc(I)cc2)[C@H]1c1ccccc1
• InChI: InChI=1S/C26H21FN4O2.C26H23N5O2.C17H16INO2.C15H17BFN3O2/c2*1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)19-15-21(23(27)30-16-19)24-28-13-6-14-29-24;1-17(2)15(12-6-4-3-5-7-12)19(16(20)21-17)14-10-8-13(18)9-11-14;1-14(2)15(3,4)22-16(21-14)10-8-11(12(17)20-9-10)13-18-6-5-7-19-13/h3-16,22H,1-2H3;3-16,22H,1-2H3,(H2,27,30);3-11,15H,1-2H3;5-9H,1-4H3/t2*22-;15-;/m000./s1
• InChIKey: FOFXQGXTXXAIHE-RHEAFERPSA-N
• XLogP: 17.83
• TPSA: 249.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1572.33
LogP ≤ 5	17.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(6-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrimidine;(4S)-3-(4-iodophenyl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(6-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrimidine;(4S)-3-(4-iodophenyl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (CID 158092179) is (4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(6-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrimidine;(4S)-3-(4-iodophenyl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(6-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrimidine;(4S)-3-(4-iodophenyl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(6-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrimidine;(4S)-3-(4-iodophenyl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is CC1(C)OB(c2cnc(F)c(-c3ncccn3)c2)OC1(C)C.CC1(C)OC(=O)N(c2ccc(-c3cnc(F)c(-c4ncccn4)c3)cc2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(c2ccc(-c3cnc(N)c(-c4ncccn4)c3)cc2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(c2ccc(I)cc2)[C@H]1c1ccccc1.

What is the InChIKey of (4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(6-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrimidine;(4S)-3-(4-iodophenyl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?

The InChIKey is FOFXQGXTXXAIHE-RHEAFERPSA-N. The full InChI is InChI=1S/C26H21FN4O2.C26H23N5O2.C17H16INO2.C15H17BFN3O2/c2*1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)19-15-21(23(27)30-16-19)24-28-13-6-14-29-24;1-17(2)15(12-6-4-3-5-7-12)19(16(20)21-17)14-10-8-13(18)9-11-14;1-14(2)15(3,4)22-16(21-14)10-8-11(12(17)20-9-10)13-18-6-5-7-19-13/h3-16,22H,1-2H3;3-16,22H,1-2H3,(H2,27,30);3-11,15H,1-2H3;5-9H,1-4H3/t2*22-;15-;/m000./s1.

What are the key properties of (4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(6-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrimidine;(4S)-3-(4-iodophenyl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?

(4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(6-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrimidine;(4S)-3-(4-iodophenyl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 1572.33 g/mol, XLogP of 17.83, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(6-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrimidine;(4S)-3-(4-iodophenyl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 158092179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).