potassium;tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-difluoroboranylpropanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;4,6-dichloro-2-(trifluoromethyl)pyrimidine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride

C63H67B2Cl4F23KN15O8 — CID 159876264

About potassium;tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-difluoroboranylpropanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;4,6-dichloro-2-(trifluoromethyl)pyrimidine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride

potassium;tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-difluoroboranylpropanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;4,6-dichloro-2-(trifluoromethyl)pyrimidine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride (PubChem CID 159876264) has the molecular formula C63H67B2Cl4F23KN15O8 and a molecular weight of 1801.81 g/mol. Its IUPAC name is potassium;tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-difluoroboranylpropanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;4,6-dichloro-2-(trifluoromethyl)pyrimidine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride.

Molecular Properties

• Compound Name: potassium;tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-difluoroboranylpropanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;4,6-dichloro-2-(trifluoromethyl)pyrimidine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride
• PubChem CID: 159876264
• Molecular Formula: C63H67B2Cl4F23KN15O8
• Molecular Weight: 1801.81 g/mol
• Exact Mass: 1799.35
• IUPAC Name: potassium;tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-difluoroboranylpropanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;4,6-dichloro-2-(trifluoromethyl)pyrimidine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride
• SMILES: CC(C)(C)OC(=O)CCB(F)F.CC(C)(C)OC(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)n1.CC(C)(C)OC(=O)CCc1cc(Cl)nc(C(F)(F)F)n1.CC1(C)OB(c2cnc(C(F)(F)F)nc2)OC1(C)C.Cl.FC(F)(F)c1nc(Cl)cc(Cl)n1.NCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)n1.[H-].[K+]
• InChI: InChI=1S/C17H16F6N4O2.C12H14ClF3N2O2.C11H14BF3N2O2.C11H7F6N5.C7H13BF2O2.C5HCl2F3N2.ClH.K.H/c1-15(2,3)29-12(28)5-4-10-6-11(27-14(26-10)17(21,22)23)9-7-24-13(25-8-9)16(18,19)20;1-11(2,3)20-9(19)5-4-7-6-8(13)18-10(17-7)12(14,15)16;1-9(2)10(3,4)19-12(18-9)7-5-16-8(17-6-7)11(13,14)15;12-10(13,14)8-19-3-5(4-20-8)7-1-6(2-18)21-9(22-7)11(15,16)17;1-7(2,3)12-6(11)4-5-8(9)10;6-2-1-3(7)12-4(11-2)5(8,9)10;;;/h6-8H,4-5H2,1-3H3;6H,4-5H2,1-3H3;5-6H,1-4H3;1,3-4H,2,18H2;4-5H2,1-3H3;1H;1H;;/q;;;;;;;+1;-1
• InChIKey: MPYIWUVKUHJNEX-UHFFFAOYSA-N
• XLogP: 14.38
• TPSA: 303.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1801.81
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium;tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-difluoroboranylpropanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;4,6-dichloro-2-(trifluoromethyl)pyrimidine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride?

The IUPAC name of potassium;tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-difluoroboranylpropanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;4,6-dichloro-2-(trifluoromethyl)pyrimidine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride (CID 159876264) is potassium;tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-difluoroboranylpropanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;4,6-dichloro-2-(trifluoromethyl)pyrimidine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride.

What is the SMILES notation for potassium;tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-difluoroboranylpropanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;4,6-dichloro-2-(trifluoromethyl)pyrimidine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride?

The canonical SMILES for potassium;tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-difluoroboranylpropanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;4,6-dichloro-2-(trifluoromethyl)pyrimidine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride is CC(C)(C)OC(=O)CCB(F)F.CC(C)(C)OC(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)n1.CC(C)(C)OC(=O)CCc1cc(Cl)nc(C(F)(F)F)n1.CC1(C)OB(c2cnc(C(F)(F)F)nc2)OC1(C)C.Cl.FC(F)(F)c1nc(Cl)cc(Cl)n1.NCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)n1.[H-].[K+].

What is the InChIKey of potassium;tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-difluoroboranylpropanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;4,6-dichloro-2-(trifluoromethyl)pyrimidine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride?

The InChIKey is MPYIWUVKUHJNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N4O2.C12H14ClF3N2O2.C11H14BF3N2O2.C11H7F6N5.C7H13BF2O2.C5HCl2F3N2.ClH.K.H/c1-15(2,3)29-12(28)5-4-10-6-11(27-14(26-10)17(21,22)23)9-7-24-13(25-8-9)16(18,19)20;1-11(2,3)20-9(19)5-4-7-6-8(13)18-10(17-7)12(14,15)16;1-9(2)10(3,4)19-12(18-9)7-5-16-8(17-6-7)11(13,14)15;12-10(13,14)8-19-3-5(4-20-8)7-1-6(2-18)21-9(22-7)11(15,16)17;1-7(2,3)12-6(11)4-5-8(9)10;6-2-1-3(7)12-4(11-2)5(8,9)10;;;/h6-8H,4-5H2,1-3H3;6H,4-5H2,1-3H3;5-6H,1-4H3;1,3-4H,2,18H2;4-5H2,1-3H3;1H;1H;;/q;;;;;;;+1;-1.

What are the key properties of potassium;tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-difluoroboranylpropanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;4,6-dichloro-2-(trifluoromethyl)pyrimidine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride?

potassium;tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-difluoroboranylpropanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;4,6-dichloro-2-(trifluoromethyl)pyrimidine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride has a molecular weight of 1801.81 g/mol, XLogP of 14.38, 13 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-difluoroboranylpropanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;4,6-dichloro-2-(trifluoromethyl)pyrimidine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride is sourced from PubChem (CID 159876264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).