2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;2,2,2-trifluoroacetate

C16H15F3N4O2S — CID 74982877

IUPAC2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;2,2,2-trifluoroacetate
SMILESCc1[nH+]c(C#Cc2cnc(N3CCCC3)nc2)cs1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H14N4S.C2HF3O2/c1-11-17-13(10-19-11)5-4-12-8-15-14(16-9-12)18-6-2-3-7-18;3-2(4,5)1(6)7/h8-10H,2-3,6-7H2,1H3;(H,6,7)
InChIKeyYIYIJBWKWHGDQR-UHFFFAOYSA-N
MW384.38 g/mol
LogP0.96
Rot. Bonds1

About 2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;2,2,2-trifluoroacetate

2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;2,2,2-trifluoroacetate (PubChem CID 74982877) has the molecular formula C16H15F3N4O2S and a molecular weight of 384.38 g/mol. Its IUPAC name is 2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;2,2,2-trifluoroacetate
PubChem CID74982877
Molecular FormulaC16H15F3N4O2S
Molecular Weight384.38 g/mol
Exact Mass384.09
IUPAC Name2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;2,2,2-trifluoroacetate
SMILESCc1[nH+]c(C#Cc2cnc(N3CCCC3)nc2)cs1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H14N4S.C2HF3O2/c1-11-17-13(10-19-11)5-4-12-8-15-14(16-9-12)18-6-2-3-7-18;3-2(4,5)1(6)7/h8-10H,2-3,6-7H2,1H3;(H,6,7)
InChIKeyYIYIJBWKWHGDQR-UHFFFAOYSA-N
XLogP0.96
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;2,2,2-trifluoroacetate?
The IUPAC name of 2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;2,2,2-trifluoroacetate (CID 74982877) is 2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;2,2,2-trifluoroacetate is Cc1[nH+]c(C#Cc2cnc(N3CCCC3)nc2)cs1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;2,2,2-trifluoroacetate?
The InChIKey is YIYIJBWKWHGDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S.C2HF3O2/c1-11-17-13(10-19-11)5-4-12-8-15-14(16-9-12)18-6-2-3-7-18;3-2(4,5)1(6)7/h8-10H,2-3,6-7H2,1H3;(H,6,7).
What are the key properties of 2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;2,2,2-trifluoroacetate?
2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;2,2,2-trifluoroacetate has a molecular weight of 384.38 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 74982877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).