3-(2-tert-butylpyrimidin-4-yl)-1-(4-fluorophenyl)pyridazin-4-one

C18H17FN4O — CID 2745057

IUPAC3-(2-tert-butylpyrimidin-4-yl)-1-(4-fluorophenyl)pyridazin-4-one
SMILESCC(C)(C)c1nccc(-c2nn(-c3ccc(F)cc3)ccc2=O)n1
InChIInChI=1S/C18H17FN4O/c1-18(2,3)17-20-10-8-14(21-17)16-15(24)9-11-23(22-16)13-6-4-12(19)5-7-13/h4-11H,1-3H3
InChIKeyALKLOLFPIDAQSZ-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.13
Rot. Bonds2

About 3-(2-tert-butylpyrimidin-4-yl)-1-(4-fluorophenyl)pyridazin-4-one

3-(2-tert-butylpyrimidin-4-yl)-1-(4-fluorophenyl)pyridazin-4-one (PubChem CID 2745057) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is 3-(2-tert-butylpyrimidin-4-yl)-1-(4-fluorophenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-(2-tert-butylpyrimidin-4-yl)-1-(4-fluorophenyl)pyridazin-4-one
PubChem CID2745057
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name3-(2-tert-butylpyrimidin-4-yl)-1-(4-fluorophenyl)pyridazin-4-one
SMILESCC(C)(C)c1nccc(-c2nn(-c3ccc(F)cc3)ccc2=O)n1
InChIInChI=1S/C18H17FN4O/c1-18(2,3)17-20-10-8-14(21-17)16-15(24)9-11-23(22-16)13-6-4-12(19)5-7-13/h4-11H,1-3H3
InChIKeyALKLOLFPIDAQSZ-UHFFFAOYSA-N
XLogP3.13
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylpyrimidin-4-yl)-1-(4-fluorophenyl)pyridazin-4-one?
The IUPAC name of 3-(2-tert-butylpyrimidin-4-yl)-1-(4-fluorophenyl)pyridazin-4-one (CID 2745057) is 3-(2-tert-butylpyrimidin-4-yl)-1-(4-fluorophenyl)pyridazin-4-one.
What is the SMILES notation for 3-(2-tert-butylpyrimidin-4-yl)-1-(4-fluorophenyl)pyridazin-4-one?
The canonical SMILES for 3-(2-tert-butylpyrimidin-4-yl)-1-(4-fluorophenyl)pyridazin-4-one is CC(C)(C)c1nccc(-c2nn(-c3ccc(F)cc3)ccc2=O)n1.
What is the InChIKey of 3-(2-tert-butylpyrimidin-4-yl)-1-(4-fluorophenyl)pyridazin-4-one?
The InChIKey is ALKLOLFPIDAQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O/c1-18(2,3)17-20-10-8-14(21-17)16-15(24)9-11-23(22-16)13-6-4-12(19)5-7-13/h4-11H,1-3H3.
What are the key properties of 3-(2-tert-butylpyrimidin-4-yl)-1-(4-fluorophenyl)pyridazin-4-one?
3-(2-tert-butylpyrimidin-4-yl)-1-(4-fluorophenyl)pyridazin-4-one has a molecular weight of 324.36 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylpyrimidin-4-yl)-1-(4-fluorophenyl)pyridazin-4-one is sourced from PubChem (CID 2745057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).