2-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one

C15H15F4N5O — CID 171993357

IUPAC2-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCCc1ncnc(N2CC(Cn3nc(C(F)(F)F)ccc3=O)C2)c1F
InChIInChI=1S/C15H15F4N5O/c1-2-10-13(16)14(21-8-20-10)23-5-9(6-23)7-24-12(25)4-3-11(22-24)15(17,18)19/h3-4,8-9H,2,5-7H2,1H3
InChIKeyQWTBTCJPHJUSPB-UHFFFAOYSA-N
MW357.31 g/mol
LogP1.89
Rot. Bonds4

About 2-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one

2-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 171993357) has the molecular formula C15H15F4N5O and a molecular weight of 357.31 g/mol. Its IUPAC name is 2-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
PubChem CID171993357
Molecular FormulaC15H15F4N5O
Molecular Weight357.31 g/mol
Exact Mass357.12
IUPAC Name2-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCCc1ncnc(N2CC(Cn3nc(C(F)(F)F)ccc3=O)C2)c1F
InChIInChI=1S/C15H15F4N5O/c1-2-10-13(16)14(21-8-20-10)23-5-9(6-23)7-24-12(25)4-3-11(22-24)15(17,18)19/h3-4,8-9H,2,5-7H2,1H3
InChIKeyQWTBTCJPHJUSPB-UHFFFAOYSA-N
XLogP1.89
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one (CID 171993357) is 2-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one is CCc1ncnc(N2CC(Cn3nc(C(F)(F)F)ccc3=O)C2)c1F.
What is the InChIKey of 2-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is QWTBTCJPHJUSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4N5O/c1-2-10-13(16)14(21-8-20-10)23-5-9(6-23)7-24-12(25)4-3-11(22-24)15(17,18)19/h3-4,8-9H,2,5-7H2,1H3.
What are the key properties of 2-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
2-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 357.31 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 171993357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).