2-(4-ethynyl-1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-amine

C13H6F3N5S2 — CID 89023714

IUPAC2-(4-ethynyl-1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-amine
SMILESC#Cc1csc(-c2nc(N)cc(-c3nc(C(F)(F)F)cs3)n2)n1
InChIInChI=1S/C13H6F3N5S2/c1-2-6-4-22-12(18-6)10-19-7(3-9(17)21-10)11-20-8(5-23-11)13(14,15)16/h1,3-5H,(H2,17,19,21)
InChIKeyQRFMJUDRUXMRIC-UHFFFAOYSA-N
MW353.35 g/mol
LogP3.31
Rot. Bonds2

About 2-(4-ethynyl-1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-amine

2-(4-ethynyl-1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-amine (PubChem CID 89023714) has the molecular formula C13H6F3N5S2 and a molecular weight of 353.35 g/mol. Its IUPAC name is 2-(4-ethynyl-1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-ethynyl-1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-amine
PubChem CID89023714
Molecular FormulaC13H6F3N5S2
Molecular Weight353.35 g/mol
Exact Mass353.00
IUPAC Name2-(4-ethynyl-1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-amine
SMILESC#Cc1csc(-c2nc(N)cc(-c3nc(C(F)(F)F)cs3)n2)n1
InChIInChI=1S/C13H6F3N5S2/c1-2-6-4-22-12(18-6)10-19-7(3-9(17)21-10)11-20-8(5-23-11)13(14,15)16/h1,3-5H,(H2,17,19,21)
InChIKeyQRFMJUDRUXMRIC-UHFFFAOYSA-N
XLogP3.31
TPSA77.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-ethynyl-1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-amine?
The IUPAC name of 2-(4-ethynyl-1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-amine (CID 89023714) is 2-(4-ethynyl-1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-(4-ethynyl-1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-amine?
The canonical SMILES for 2-(4-ethynyl-1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-amine is C#Cc1csc(-c2nc(N)cc(-c3nc(C(F)(F)F)cs3)n2)n1.
What is the InChIKey of 2-(4-ethynyl-1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-amine?
The InChIKey is QRFMJUDRUXMRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N5S2/c1-2-6-4-22-12(18-6)10-19-7(3-9(17)21-10)11-20-8(5-23-11)13(14,15)16/h1,3-5H,(H2,17,19,21).
What are the key properties of 2-(4-ethynyl-1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-amine?
2-(4-ethynyl-1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-amine has a molecular weight of 353.35 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynyl-1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 89023714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).