N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C13H13F3N6O2S — CID 154885204

IUPACN-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1nn2cc(CCNc3ncccn3)nc2s1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H12N6S.C2HF3O2/c1-8-16-17-7-9(15-11(17)18-8)3-6-14-10-12-4-2-5-13-10;3-2(4,5)1(6)7/h2,4-5,7H,3,6H2,1H3,(H,12,13,14);(H,6,7)
InChIKeyKJJOFMTUHLCVKE-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.18
Rot. Bonds4

About N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 154885204) has the molecular formula C13H13F3N6O2S and a molecular weight of 374.35 g/mol. Its IUPAC name is N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID154885204
Molecular FormulaC13H13F3N6O2S
Molecular Weight374.35 g/mol
Exact Mass374.08
IUPAC NameN-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1nn2cc(CCNc3ncccn3)nc2s1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H12N6S.C2HF3O2/c1-8-16-17-7-9(15-11(17)18-8)3-6-14-10-12-4-2-5-13-10;3-2(4,5)1(6)7/h2,4-5,7H,3,6H2,1H3,(H,12,13,14);(H,6,7)
InChIKeyKJJOFMTUHLCVKE-UHFFFAOYSA-N
XLogP2.18
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 154885204) is N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cc1nn2cc(CCNc3ncccn3)nc2s1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KJJOFMTUHLCVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6S.C2HF3O2/c1-8-16-17-7-9(15-11(17)18-8)3-6-14-10-12-4-2-5-13-10;3-2(4,5)1(6)7/h2,4-5,7H,3,6H2,1H3,(H,12,13,14);(H,6,7).
What are the key properties of N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 374.35 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154885204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).