N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetate

C16H17F3N4O2S — CID 74982838

IUPACN-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetate
SMILESCc1[nH+]c(C#Cc2cnc(NC(C)(C)C)nc2)cs1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H16N4S.C2HF3O2/c1-10-17-12(9-19-10)6-5-11-7-15-13(16-8-11)18-14(2,3)4;3-2(4,5)1(6)7/h7-9H,1-4H3,(H,15,16,18);(H,6,7)
InChIKeyMDVLXOPUGJOLRE-UHFFFAOYSA-N
MW386.40 g/mol
LogP1.57
Rot. Bonds1

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

N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetate (PubChem CID 74982838) has the molecular formula C16H17F3N4O2S and a molecular weight of 386.40 g/mol. Its IUPAC name is N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetate
PubChem CID74982838
Molecular FormulaC16H17F3N4O2S
Molecular Weight386.40 g/mol
Exact Mass386.10
IUPAC NameN-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetate
SMILESCc1[nH+]c(C#Cc2cnc(NC(C)(C)C)nc2)cs1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H16N4S.C2HF3O2/c1-10-17-12(9-19-10)6-5-11-7-15-13(16-8-11)18-14(2,3)4;3-2(4,5)1(6)7/h7-9H,1-4H3,(H,15,16,18);(H,6,7)
InChIKeyMDVLXOPUGJOLRE-UHFFFAOYSA-N
XLogP1.57
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.57
H-Bond Donors ≤ 51
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 N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;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;2,2,2-trifluoroacetate (CID 74982838) is N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;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;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;2,2,2-trifluoroacetate is Cc1[nH+]c(C#Cc2cnc(NC(C)(C)C)nc2)cs1.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;2,2,2-trifluoroacetate?
The InChIKey is MDVLXOPUGJOLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S.C2HF3O2/c1-10-17-12(9-19-10)6-5-11-7-15-13(16-8-11)18-14(2,3)4;3-2(4,5)1(6)7/h7-9H,1-4H3,(H,15,16,18);(H,6,7).
What are the key properties of N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetate?
N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetate has a molecular weight of 386.40 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 6 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;2,2,2-trifluoroacetate is sourced from PubChem (CID 74982838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).