sodium;tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ditert-butyl propanedioate;2,4-dichloro-6-(chloromethyl)pyrimidine;ethanol;[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;hydrochloride

C90H115BCl7F12N20NaO17 — CID 158198085

About sodium;tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ditert-butyl propanedioate;2,4-dichloro-6-(chloromethyl)pyrimidine;ethanol;[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;hydrochloride

sodium;tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ditert-butyl propanedioate;2,4-dichloro-6-(chloromethyl)pyrimidine;ethanol;[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;hydrochloride (PubChem CID 158198085) has the molecular formula C90H115BCl7F12N20NaO17 and a molecular weight of 2258.98 g/mol. Its IUPAC name is sodium;tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ditert-butyl propanedioate;2,4-dichloro-6-(chloromethyl)pyrimidine;ethanol;[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;hydrochloride.

Molecular Properties

• Compound Name: sodium;tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ditert-butyl propanedioate;2,4-dichloro-6-(chloromethyl)pyrimidine;ethanol;[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;hydrochloride
• PubChem CID: 158198085
• Molecular Formula: C90H115BCl7F12N20NaO17
• Molecular Weight: 2258.98 g/mol
• Exact Mass: 2254.64
• IUPAC Name: sodium;tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ditert-butyl propanedioate;2,4-dichloro-6-(chloromethyl)pyrimidine;ethanol;[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;hydrochloride
• SMILES: CC(C)(C)OC(=O)CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(Cl)n1.CC(C)(C)OC(=O)N(Cc1cc(Cl)nc(Cl)n1)C(=O)OC(C)(C)C.CC1(C)OB(c2cnc(C(F)(F)F)nc2)OC1(C)C.CCO.CCOc1nc(CCC(=O)OC(C)(C)C)cc(-c2cnc(C(F)(F)F)nc2)n1.CCOc1nc(CN)cc(-c2cnc(C(F)(F)F)nc2)n1.Cl.ClCc1cc(Cl)nc(Cl)n1.[H-].[Na+]
• InChI: InChI=1S/C18H21F3N4O3.C16H16ClF3N4O2.C15H21Cl2N3O4.C12H12F3N5O.C11H14BF3N2O2.C11H20O4.C5H3Cl3N2.C2H6O.ClH.Na.H/c1-5-27-16-24-12(6-7-14(26)28-17(2,3)4)8-13(25-16)11-9-22-15(23-10-11)18(19,20)21;1-15(2,3)26-12(25)5-4-10-6-11(24-14(17)23-10)9-7-21-13(22-8-9)16(18,19)20;1-14(2,3)23-12(21)20(13(22)24-15(4,5)6)8-9-7-10(16)19-11(17)18-9;1-2-21-11-19-8(4-16)3-9(20-11)7-5-17-10(18-6-7)12(13,14)15;1-9(2)10(3,4)19-12(18-9)7-5-16-8(17-6-7)11(13,14)15;1-10(2,3)14-8(12)7-9(13)15-11(4,5)6;6-2-3-1-4(7)10-5(8)9-3;1-2-3;;;/h8-10H,5-7H2,1-4H3;6-8H,4-5H2,1-3H3;7H,8H2,1-6H3;3,5-6H,2,4,16H2,1H3;5-6H,1-4H3;7H2,1-6H3;1H,2H2;3H,2H2,1H3;1H;;/q;;;;;;;;;+1;-1
• InChIKey: KGFVOFPXXZZNHA-UHFFFAOYSA-N
• XLogP: 17.68
• TPSA: 476.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 36
• Rotatable Bonds: 20
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2258.98
LogP ≤ 5	17.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ditert-butyl propanedioate;2,4-dichloro-6-(chloromethyl)pyrimidine;ethanol;[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;hydrochloride?

The IUPAC name of sodium;tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ditert-butyl propanedioate;2,4-dichloro-6-(chloromethyl)pyrimidine;ethanol;[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;hydrochloride (CID 158198085) is sodium;tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ditert-butyl propanedioate;2,4-dichloro-6-(chloromethyl)pyrimidine;ethanol;[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;hydrochloride.

What is the SMILES notation for sodium;tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ditert-butyl propanedioate;2,4-dichloro-6-(chloromethyl)pyrimidine;ethanol;[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;hydrochloride?

The canonical SMILES for sodium;tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ditert-butyl propanedioate;2,4-dichloro-6-(chloromethyl)pyrimidine;ethanol;[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;hydrochloride is CC(C)(C)OC(=O)CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(Cl)n1.CC(C)(C)OC(=O)N(Cc1cc(Cl)nc(Cl)n1)C(=O)OC(C)(C)C.CC1(C)OB(c2cnc(C(F)(F)F)nc2)OC1(C)C.CCO.CCOc1nc(CCC(=O)OC(C)(C)C)cc(-c2cnc(C(F)(F)F)nc2)n1.CCOc1nc(CN)cc(-c2cnc(C(F)(F)F)nc2)n1.Cl.ClCc1cc(Cl)nc(Cl)n1.[H-].[Na+].

What is the InChIKey of sodium;tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ditert-butyl propanedioate;2,4-dichloro-6-(chloromethyl)pyrimidine;ethanol;[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;hydrochloride?

The InChIKey is KGFVOFPXXZZNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3.C16H16ClF3N4O2.C15H21Cl2N3O4.C12H12F3N5O.C11H14BF3N2O2.C11H20O4.C5H3Cl3N2.C2H6O.ClH.Na.H/c1-5-27-16-24-12(6-7-14(26)28-17(2,3)4)8-13(25-16)11-9-22-15(23-10-11)18(19,20)21;1-15(2,3)26-12(25)5-4-10-6-11(24-14(17)23-10)9-7-21-13(22-8-9)16(18,19)20;1-14(2,3)23-12(21)20(13(22)24-15(4,5)6)8-9-7-10(16)19-11(17)18-9;1-2-21-11-19-8(4-16)3-9(20-11)7-5-17-10(18-6-7)12(13,14)15;1-9(2)10(3,4)19-12(18-9)7-5-16-8(17-6-7)11(13,14)15;1-10(2,3)14-8(12)7-9(13)15-11(4,5)6;6-2-3-1-4(7)10-5(8)9-3;1-2-3;;;/h8-10H,5-7H2,1-4H3;6-8H,4-5H2,1-3H3;7H,8H2,1-6H3;3,5-6H,2,4,16H2,1H3;5-6H,1-4H3;7H2,1-6H3;1H,2H2;3H,2H2,1H3;1H;;/q;;;;;;;;;+1;-1.

What are the key properties of sodium;tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ditert-butyl propanedioate;2,4-dichloro-6-(chloromethyl)pyrimidine;ethanol;[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;hydrochloride?

sodium;tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ditert-butyl propanedioate;2,4-dichloro-6-(chloromethyl)pyrimidine;ethanol;[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;hydrochloride has a molecular weight of 2258.98 g/mol, XLogP of 17.68, 20 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ditert-butyl propanedioate;2,4-dichloro-6-(chloromethyl)pyrimidine;ethanol;[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;hydrochloride is sourced from PubChem (CID 158198085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).