6-methyl-4-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1H-pyrimidine-2-thione

C12H8F3N5S — CID 139343523

IUPAC6-methyl-4-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1H-pyrimidine-2-thione
SMILESCc1cc(-c2cnc3ccc(C(F)(F)F)nn23)nc(=S)[nH]1
InChIInChI=1S/C12H8F3N5S/c1-6-4-7(18-11(21)17-6)8-5-16-10-3-2-9(12(13,14)15)19-20(8)10/h2-5H,1H3,(H,17,18,21)
InChIKeyXGHDJFIRNOSGPE-UHFFFAOYSA-N
MW311.29 g/mol
LogP3.18
Rot. Bonds1

About 6-methyl-4-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1H-pyrimidine-2-thione

6-methyl-4-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1H-pyrimidine-2-thione (PubChem CID 139343523) has the molecular formula C12H8F3N5S and a molecular weight of 311.29 g/mol. Its IUPAC name is 6-methyl-4-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-methyl-4-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1H-pyrimidine-2-thione
PubChem CID139343523
Molecular FormulaC12H8F3N5S
Molecular Weight311.29 g/mol
Exact Mass311.05
IUPAC Name6-methyl-4-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1H-pyrimidine-2-thione
SMILESCc1cc(-c2cnc3ccc(C(F)(F)F)nn23)nc(=S)[nH]1
InChIInChI=1S/C12H8F3N5S/c1-6-4-7(18-11(21)17-6)8-5-16-10-3-2-9(12(13,14)15)19-20(8)10/h2-5H,1H3,(H,17,18,21)
InChIKeyXGHDJFIRNOSGPE-UHFFFAOYSA-N
XLogP3.18
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1H-pyrimidine-2-thione?
The IUPAC name of 6-methyl-4-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1H-pyrimidine-2-thione (CID 139343523) is 6-methyl-4-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-methyl-4-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1H-pyrimidine-2-thione?
The canonical SMILES for 6-methyl-4-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1H-pyrimidine-2-thione is Cc1cc(-c2cnc3ccc(C(F)(F)F)nn23)nc(=S)[nH]1.
What is the InChIKey of 6-methyl-4-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1H-pyrimidine-2-thione?
The InChIKey is XGHDJFIRNOSGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N5S/c1-6-4-7(18-11(21)17-6)8-5-16-10-3-2-9(12(13,14)15)19-20(8)10/h2-5H,1H3,(H,17,18,21).
What are the key properties of 6-methyl-4-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1H-pyrimidine-2-thione?
6-methyl-4-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1H-pyrimidine-2-thione has a molecular weight of 311.29 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1H-pyrimidine-2-thione is sourced from PubChem (CID 139343523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).