tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine

C40H44BClF12N8O6 — CID 158687075

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

tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine (PubChem CID 158687075) has the molecular formula C40H44BClF12N8O6 and a molecular weight of 1007.08 g/mol. Its IUPAC name is tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine.

Molecular Properties

• Compound Name: tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
• PubChem CID: 158687075
• Molecular Formula: C40H44BClF12N8O6
• Molecular Weight: 1007.08 g/mol
• Exact Mass: 1006.30
• IUPAC Name: tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
• SMILES: 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
• InChI: InChI=1S/C17H16F6N4O2.C12H14ClF3N2O2.C11H14BF3N2O2/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/h6-8H,4-5H2,1-3H3;6H,4-5H2,1-3H3;5-6H,1-4H3
• InChIKey: IFWKTKGTKIUYMJ-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 174.18 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.08
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine (CID 158687075) is tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine.

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

The canonical SMILES for tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine is 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.

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

The InChIKey is IFWKTKGTKIUYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N4O2.C12H14ClF3N2O2.C11H14BF3N2O2/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/h6-8H,4-5H2,1-3H3;6H,4-5H2,1-3H3;5-6H,1-4H3.

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

tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine has a molecular weight of 1007.08 g/mol, XLogP of 9.46, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 158687075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).