1-(4-methylphenyl)-3-(2-methylsulfanylpyrimidin-4-yl)pyridazin-4-one

C16H14N4OS — CID 1484996

IUPAC1-(4-methylphenyl)-3-(2-methylsulfanylpyrimidin-4-yl)pyridazin-4-one
SMILESCSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1
InChIInChI=1S/C16H14N4OS/c1-11-3-5-12(6-4-11)20-10-8-14(21)15(19-20)13-7-9-17-16(18-13)22-2/h3-10H,1-2H3
InChIKeyNECJBLRIDPENKU-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.72
Rot. Bonds3

About 1-(4-methylphenyl)-3-(2-methylsulfanylpyrimidin-4-yl)pyridazin-4-one

1-(4-methylphenyl)-3-(2-methylsulfanylpyrimidin-4-yl)pyridazin-4-one (PubChem CID 1484996) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(2-methylsulfanylpyrimidin-4-yl)pyridazin-4-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(2-methylsulfanylpyrimidin-4-yl)pyridazin-4-one
PubChem CID1484996
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name1-(4-methylphenyl)-3-(2-methylsulfanylpyrimidin-4-yl)pyridazin-4-one
SMILESCSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1
InChIInChI=1S/C16H14N4OS/c1-11-3-5-12(6-4-11)20-10-8-14(21)15(19-20)13-7-9-17-16(18-13)22-2/h3-10H,1-2H3
InChIKeyNECJBLRIDPENKU-UHFFFAOYSA-N
XLogP2.72
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(2-methylsulfanylpyrimidin-4-yl)pyridazin-4-one?
The IUPAC name of 1-(4-methylphenyl)-3-(2-methylsulfanylpyrimidin-4-yl)pyridazin-4-one (CID 1484996) is 1-(4-methylphenyl)-3-(2-methylsulfanylpyrimidin-4-yl)pyridazin-4-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-(2-methylsulfanylpyrimidin-4-yl)pyridazin-4-one?
The canonical SMILES for 1-(4-methylphenyl)-3-(2-methylsulfanylpyrimidin-4-yl)pyridazin-4-one is CSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1.
What is the InChIKey of 1-(4-methylphenyl)-3-(2-methylsulfanylpyrimidin-4-yl)pyridazin-4-one?
The InChIKey is NECJBLRIDPENKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-11-3-5-12(6-4-11)20-10-8-14(21)15(19-20)13-7-9-17-16(18-13)22-2/h3-10H,1-2H3.
What are the key properties of 1-(4-methylphenyl)-3-(2-methylsulfanylpyrimidin-4-yl)pyridazin-4-one?
1-(4-methylphenyl)-3-(2-methylsulfanylpyrimidin-4-yl)pyridazin-4-one has a molecular weight of 310.38 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(2-methylsulfanylpyrimidin-4-yl)pyridazin-4-one is sourced from PubChem (CID 1484996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).