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

C17H17F3N4O2S — CID 74982880

IUPACN-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetate
SMILESCc1[nH+]c(C#Cc2cnc(NC3CCCC3)nc2)cs1.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H16N4S.C2HF3O2/c1-11-18-14(10-20-11)7-6-12-8-16-15(17-9-12)19-13-4-2-3-5-13;3-2(4,5)1(6)7/h8-10,13H,2-5H2,1H3,(H,16,17,19);(H,6,7)
InChIKeyBHXMFDUCRYMIKD-UHFFFAOYSA-N
MW398.41 g/mol
LogP1.71
Rot. Bonds2

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

N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetate (PubChem CID 74982880) has the molecular formula C17H17F3N4O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetate
PubChem CID74982880
Molecular FormulaC17H17F3N4O2S
Molecular Weight398.41 g/mol
Exact Mass398.10
IUPAC NameN-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetate
SMILESCc1[nH+]c(C#Cc2cnc(NC3CCCC3)nc2)cs1.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H16N4S.C2HF3O2/c1-11-18-14(10-20-11)7-6-12-8-16-15(17-9-12)19-13-4-2-3-5-13;3-2(4,5)1(6)7/h8-10,13H,2-5H2,1H3,(H,16,17,19);(H,6,7)
InChIKeyBHXMFDUCRYMIKD-UHFFFAOYSA-N
XLogP1.71
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 51.71
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-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetate?
The IUPAC name of N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetate (CID 74982880) is N-cyclopentyl-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-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetate?
The canonical SMILES for N-cyclopentyl-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(NC3CCCC3)nc2)cs1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetate?
The InChIKey is BHXMFDUCRYMIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S.C2HF3O2/c1-11-18-14(10-20-11)7-6-12-8-16-15(17-9-12)19-13-4-2-3-5-13;3-2(4,5)1(6)7/h8-10,13H,2-5H2,1H3,(H,16,17,19);(H,6,7).
What are the key properties of N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetate?
N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetate has a molecular weight of 398.41 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetate is sourced from PubChem (CID 74982880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).