1-(4-fluorophenyl)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyridazin-4-one

C23H17FN4O2S — CID 2744387

IUPAC1-(4-fluorophenyl)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyridazin-4-one
SMILESCc1ccc(C(=O)CSc2nccc(-c3nn(-c4ccc(F)cc4)ccc3=O)n2)cc1
InChIInChI=1S/C23H17FN4O2S/c1-15-2-4-16(5-3-15)21(30)14-31-23-25-12-10-19(26-23)22-20(29)11-13-28(27-22)18-8-6-17(24)7-9-18/h2-13H,14H2,1H3
InChIKeyGECJAVVKQIZZJC-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.11
Rot. Bonds6

About 1-(4-fluorophenyl)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyridazin-4-one

1-(4-fluorophenyl)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyridazin-4-one (PubChem CID 2744387) has the molecular formula C23H17FN4O2S and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyridazin-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyridazin-4-one
PubChem CID2744387
Molecular FormulaC23H17FN4O2S
Molecular Weight432.48 g/mol
Exact Mass432.11
IUPAC Name1-(4-fluorophenyl)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyridazin-4-one
SMILESCc1ccc(C(=O)CSc2nccc(-c3nn(-c4ccc(F)cc4)ccc3=O)n2)cc1
InChIInChI=1S/C23H17FN4O2S/c1-15-2-4-16(5-3-15)21(30)14-31-23-25-12-10-19(26-23)22-20(29)11-13-28(27-22)18-8-6-17(24)7-9-18/h2-13H,14H2,1H3
InChIKeyGECJAVVKQIZZJC-UHFFFAOYSA-N
XLogP4.11
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyridazin-4-one?
The IUPAC name of 1-(4-fluorophenyl)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyridazin-4-one (CID 2744387) is 1-(4-fluorophenyl)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyridazin-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyridazin-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyridazin-4-one is Cc1ccc(C(=O)CSc2nccc(-c3nn(-c4ccc(F)cc4)ccc3=O)n2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyridazin-4-one?
The InChIKey is GECJAVVKQIZZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O2S/c1-15-2-4-16(5-3-15)21(30)14-31-23-25-12-10-19(26-23)22-20(29)11-13-28(27-22)18-8-6-17(24)7-9-18/h2-13H,14H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyridazin-4-one?
1-(4-fluorophenyl)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyridazin-4-one has a molecular weight of 432.48 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyridazin-4-one is sourced from PubChem (CID 2744387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).