2-[2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]ethyl]-1H-pyrimidin-6-one

C13H13F2N7O — CID 146149034

IUPAC2-[2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]ethyl]-1H-pyrimidin-6-one
SMILESCN(CCc1nccc(=O)[nH]1)c1ccc2nnc(C(F)F)n2n1
InChIInChI=1S/C13H13F2N7O/c1-21(7-5-8-16-6-4-11(23)17-8)10-3-2-9-18-19-13(12(14)15)22(9)20-10/h2-4,6,12H,5,7H2,1H3,(H,16,17,23)
InChIKeyNKHYMFDMNZCLBR-UHFFFAOYSA-N
MW321.29 g/mol
LogP0.82
Rot. Bonds5

About 2-[2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]ethyl]-1H-pyrimidin-6-one

2-[2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]ethyl]-1H-pyrimidin-6-one (PubChem CID 146149034) has the molecular formula C13H13F2N7O and a molecular weight of 321.29 g/mol. Its IUPAC name is 2-[2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]ethyl]-1H-pyrimidin-6-one
PubChem CID146149034
Molecular FormulaC13H13F2N7O
Molecular Weight321.29 g/mol
Exact Mass321.11
IUPAC Name2-[2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]ethyl]-1H-pyrimidin-6-one
SMILESCN(CCc1nccc(=O)[nH]1)c1ccc2nnc(C(F)F)n2n1
InChIInChI=1S/C13H13F2N7O/c1-21(7-5-8-16-6-4-11(23)17-8)10-3-2-9-18-19-13(12(14)15)22(9)20-10/h2-4,6,12H,5,7H2,1H3,(H,16,17,23)
InChIKeyNKHYMFDMNZCLBR-UHFFFAOYSA-N
XLogP0.82
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]ethyl]-1H-pyrimidin-6-one (CID 146149034) is 2-[2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]ethyl]-1H-pyrimidin-6-one is CN(CCc1nccc(=O)[nH]1)c1ccc2nnc(C(F)F)n2n1.
What is the InChIKey of 2-[2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]ethyl]-1H-pyrimidin-6-one?
The InChIKey is NKHYMFDMNZCLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N7O/c1-21(7-5-8-16-6-4-11(23)17-8)10-3-2-9-18-19-13(12(14)15)22(9)20-10/h2-4,6,12H,5,7H2,1H3,(H,16,17,23).
What are the key properties of 2-[2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]ethyl]-1H-pyrimidin-6-one?
2-[2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]ethyl]-1H-pyrimidin-6-one has a molecular weight of 321.29 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 146149034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).