4,5-bis(pyrimidin-2-ylsulfanyl)-1H-pyridazin-6-one

C12H8N6OS2 — CID 10710508

IUPAC4,5-bis(pyrimidin-2-ylsulfanyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(Sc2ncccn2)c1Sc1ncccn1
InChIInChI=1S/C12H8N6OS2/c19-10-9(21-12-15-5-2-6-16-12)8(7-17-18-10)20-11-13-3-1-4-14-11/h1-7H,(H,18,19)
InChIKeyHBDHKGBYOROCKA-UHFFFAOYSA-N
MW316.37 g/mol
LogP1.65
Rot. Bonds4

About 4,5-bis(pyrimidin-2-ylsulfanyl)-1H-pyridazin-6-one

4,5-bis(pyrimidin-2-ylsulfanyl)-1H-pyridazin-6-one (PubChem CID 10710508) has the molecular formula C12H8N6OS2 and a molecular weight of 316.37 g/mol. Its IUPAC name is 4,5-bis(pyrimidin-2-ylsulfanyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4,5-bis(pyrimidin-2-ylsulfanyl)-1H-pyridazin-6-one
PubChem CID10710508
Molecular FormulaC12H8N6OS2
Molecular Weight316.37 g/mol
Exact Mass316.02
IUPAC Name4,5-bis(pyrimidin-2-ylsulfanyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(Sc2ncccn2)c1Sc1ncccn1
InChIInChI=1S/C12H8N6OS2/c19-10-9(21-12-15-5-2-6-16-12)8(7-17-18-10)20-11-13-3-1-4-14-11/h1-7H,(H,18,19)
InChIKeyHBDHKGBYOROCKA-UHFFFAOYSA-N
XLogP1.65
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(pyrimidin-2-ylsulfanyl)-1H-pyridazin-6-one?
The IUPAC name of 4,5-bis(pyrimidin-2-ylsulfanyl)-1H-pyridazin-6-one (CID 10710508) is 4,5-bis(pyrimidin-2-ylsulfanyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4,5-bis(pyrimidin-2-ylsulfanyl)-1H-pyridazin-6-one?
The canonical SMILES for 4,5-bis(pyrimidin-2-ylsulfanyl)-1H-pyridazin-6-one is O=c1[nH]ncc(Sc2ncccn2)c1Sc1ncccn1.
What is the InChIKey of 4,5-bis(pyrimidin-2-ylsulfanyl)-1H-pyridazin-6-one?
The InChIKey is HBDHKGBYOROCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6OS2/c19-10-9(21-12-15-5-2-6-16-12)8(7-17-18-10)20-11-13-3-1-4-14-11/h1-7H,(H,18,19).
What are the key properties of 4,5-bis(pyrimidin-2-ylsulfanyl)-1H-pyridazin-6-one?
4,5-bis(pyrimidin-2-ylsulfanyl)-1H-pyridazin-6-one has a molecular weight of 316.37 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(pyrimidin-2-ylsulfanyl)-1H-pyridazin-6-one is sourced from PubChem (CID 10710508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).