tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ethanol

C36H43ClF6N8O6 — CID 158416270

About tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ethanol

tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ethanol (PubChem CID 158416270) has the molecular formula C36H43ClF6N8O6 and a molecular weight of 833.23 g/mol. Its IUPAC name is tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ethanol.

Molecular Properties

• Compound Name: tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ethanol
• PubChem CID: 158416270
• Molecular Formula: C36H43ClF6N8O6
• Molecular Weight: 833.23 g/mol
• Exact Mass: 832.29
• IUPAC Name: tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ethanol
• SMILES: CC(C)(C)OC(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(Cl)n1.CCO.CCOc1nc(CCC(=O)OC(C)(C)C)cc(-c2cnc(C(F)(F)F)nc2)n1
• InChI: InChI=1S/C18H21F3N4O3.C16H16ClF3N4O2.C2H6O/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;1-2-3/h8-10H,5-7H2,1-4H3;6-8H,4-5H2,1-3H3;3H,2H2,1H3
• InChIKey: GZXWPVWFTRPIFQ-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 185.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.23
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ethanol?

The IUPAC name of tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ethanol (CID 158416270) is tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ethanol.

What is the SMILES notation for tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ethanol?

The canonical SMILES for tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ethanol is CC(C)(C)OC(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(Cl)n1.CCO.CCOc1nc(CCC(=O)OC(C)(C)C)cc(-c2cnc(C(F)(F)F)nc2)n1.

What is the InChIKey of tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ethanol?

The InChIKey is GZXWPVWFTRPIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3.C16H16ClF3N4O2.C2H6O/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;1-2-3/h8-10H,5-7H2,1-4H3;6-8H,4-5H2,1-3H3;3H,2H2,1H3.

What are the key properties of tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ethanol?

tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ethanol has a molecular weight of 833.23 g/mol, XLogP of 7.50, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ethanol is sourced from PubChem (CID 158416270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).