3-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]aniline

C17H12F2N6 — CID 139358732

IUPAC3-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]aniline
SMILESNc1cccc(-c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)c1
InChIInChI=1S/C17H12F2N6/c18-17(19)12-4-5-16-21-8-15(25(16)24-12)14-7-13(22-9-23-14)10-2-1-3-11(20)6-10/h1-9,17H,20H2
InChIKeyLGAWKKCASDARGX-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.37
Rot. Bonds3

About 3-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]aniline

3-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]aniline (PubChem CID 139358732) has the molecular formula C17H12F2N6 and a molecular weight of 338.32 g/mol. Its IUPAC name is 3-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]aniline.

Molecular Properties

Compound Name3-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]aniline
PubChem CID139358732
Molecular FormulaC17H12F2N6
Molecular Weight338.32 g/mol
Exact Mass338.11
IUPAC Name3-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]aniline
SMILESNc1cccc(-c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)c1
InChIInChI=1S/C17H12F2N6/c18-17(19)12-4-5-16-21-8-15(25(16)24-12)14-7-13(22-9-23-14)10-2-1-3-11(20)6-10/h1-9,17H,20H2
InChIKeyLGAWKKCASDARGX-UHFFFAOYSA-N
XLogP3.37
TPSA81.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]aniline?
The IUPAC name of 3-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]aniline (CID 139358732) is 3-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]aniline.
What is the SMILES notation for 3-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]aniline?
The canonical SMILES for 3-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]aniline is Nc1cccc(-c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)c1.
What is the InChIKey of 3-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]aniline?
The InChIKey is LGAWKKCASDARGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N6/c18-17(19)12-4-5-16-21-8-15(25(16)24-12)14-7-13(22-9-23-14)10-2-1-3-11(20)6-10/h1-9,17H,20H2.
What are the key properties of 3-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]aniline?
3-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]aniline has a molecular weight of 338.32 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]aniline is sourced from PubChem (CID 139358732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).