N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[2-(2-fluorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate)

C85H76F16N19O10S5- — CID 158239958

About N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[2-(2-fluorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate)

N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[2-(2-fluorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate) (PubChem CID 158239958) has the molecular formula C85H76F16N19O10S5- and a molecular weight of 1987.97 g/mol. Its IUPAC name is N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[2-(2-fluorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[2-(2-fluorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate)
• PubChem CID: 158239958
• Molecular Formula: C85H76F16N19O10S5-
• Molecular Weight: 1987.97 g/mol
• Exact Mass: 1986.44
• IUPAC Name: N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[2-(2-fluorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate)
• SMILES: Cc1[nH+]c(C#Cc2cnc(N3CC=CC3)nc2)cs1.Cc1[nH+]c(C#Cc2cnc(N3CCCC(C)C3)nc2)cs1.Cc1[nH+]c(C#Cc2cnc(NC(C)(C)C)nc2)cs1.Cc1[nH+]c(C#Cc2cnc(NC3CCCC3)nc2)cs1.Cc1nc(C#Cc2cnc(-c3ccccc3F)nc2)cs1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C16H10FN3S.C16H18N4S.C15H16N4S.C14H12N4S.C14H16N4S.5C2HF3O2/c1-11-20-13(10-21-11)7-6-12-8-18-16(19-9-12)14-4-2-3-5-15(14)17;1-12-4-3-7-20(10-12)16-17-8-14(9-18-16)5-6-15-11-21-13(2)19-15;1-11-18-14(10-20-11)7-6-12-8-16-15(17-9-12)19-13-4-2-3-5-13;1-11-17-13(10-19-11)5-4-12-8-15-14(16-9-12)18-6-2-3-7-18;1-10-17-12(9-19-10)6-5-11-7-15-13(16-8-11)18-14(2,3)4;5*3-2(4,5)1(6)7/h2-5,8-10H,1H3;8-9,11-12H,3-4,7,10H2,1-2H3;8-10,13H,2-5H2,1H3,(H,16,17,19);2-3,8-10H,6-7H2,1H3;7-9H,1-4H3,(H,15,16,18);5*(H,6,7)/p-1
• InChIKey: IEXGMDQSAZJZHP-UHFFFAOYSA-M
• XLogP: 8.36
• TPSA: 429.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 6
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1987.97
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[2-(2-fluorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate)?

The IUPAC name of N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[2-(2-fluorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate) (CID 158239958) is N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[2-(2-fluorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate).

What is the SMILES notation for N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[2-(2-fluorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate)?

The canonical SMILES for N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[2-(2-fluorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate) is Cc1[nH+]c(C#Cc2cnc(N3CC=CC3)nc2)cs1.Cc1[nH+]c(C#Cc2cnc(N3CCCC(C)C3)nc2)cs1.Cc1[nH+]c(C#Cc2cnc(NC(C)(C)C)nc2)cs1.Cc1[nH+]c(C#Cc2cnc(NC3CCCC3)nc2)cs1.Cc1nc(C#Cc2cnc(-c3ccccc3F)nc2)cs1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[2-(2-fluorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate)?

The InChIKey is IEXGMDQSAZJZHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H10FN3S.C16H18N4S.C15H16N4S.C14H12N4S.C14H16N4S.5C2HF3O2/c1-11-20-13(10-21-11)7-6-12-8-18-16(19-9-12)14-4-2-3-5-15(14)17;1-12-4-3-7-20(10-12)16-17-8-14(9-18-16)5-6-15-11-21-13(2)19-15;1-11-18-14(10-20-11)7-6-12-8-16-15(17-9-12)19-13-4-2-3-5-13;1-11-17-13(10-19-11)5-4-12-8-15-14(16-9-12)18-6-2-3-7-18;1-10-17-12(9-19-10)6-5-11-7-15-13(16-8-11)18-14(2,3)4;5*3-2(4,5)1(6)7/h2-5,8-10H,1H3;8-9,11-12H,3-4,7,10H2,1-2H3;8-10,13H,2-5H2,1H3,(H,16,17,19);2-3,8-10H,6-7H2,1H3;7-9H,1-4H3,(H,15,16,18);5*(H,6,7)/p-1.

What are the key properties of N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[2-(2-fluorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate)?

N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[2-(2-fluorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate) has a molecular weight of 1987.97 g/mol, XLogP of 8.36, 6 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[2-(2-fluorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 158239958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).