6-(2-butylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-methylpyridazin-3-one

C14H18N4O2S — CID 22331873

IUPAC6-(2-butylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-methylpyridazin-3-one
SMILESCCCCSc1nc(C)cc(Oc2ccc(=O)n(C)n2)n1
InChIInChI=1S/C14H18N4O2S/c1-4-5-8-21-14-15-10(2)9-12(16-14)20-11-6-7-13(19)18(3)17-11/h6-7,9H,4-5,8H2,1-3H3
InChIKeyQWYOJZCWTAZMDA-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.56
Rot. Bonds6

About 6-(2-butylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-methylpyridazin-3-one

6-(2-butylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-methylpyridazin-3-one (PubChem CID 22331873) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 6-(2-butylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-(2-butylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-methylpyridazin-3-one
PubChem CID22331873
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name6-(2-butylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-methylpyridazin-3-one
SMILESCCCCSc1nc(C)cc(Oc2ccc(=O)n(C)n2)n1
InChIInChI=1S/C14H18N4O2S/c1-4-5-8-21-14-15-10(2)9-12(16-14)20-11-6-7-13(19)18(3)17-11/h6-7,9H,4-5,8H2,1-3H3
InChIKeyQWYOJZCWTAZMDA-UHFFFAOYSA-N
XLogP2.56
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-Methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetamide
CID 937707
6-{[2-(ethylsulfanyl)-6-methylpyrimidin-4-yl]oxy}-2-methylpyridazin-3(2H)-one
CID 662406
6-[(4-Ethoxy-6-methyl-2-pyrimidinyl)oxy]-3-pyridazinol
CID 891080
Ethyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate
CID 936064
6-{[6-Methyl-2-(methylsulfanyl)pyrimidin-4-yl]oxy}pyridazin-3-ol
CID 709436
2-methyl-6-({4-methyl-6-[(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)oxy]pyrimidin-2-yl}oxy)pyridazin-3(2H)-one
CID 756053
6-((4-methoxy-6-methylpyrimidin-2-yl)oxy)-2-methylpyridazin-3(2H)-one
CID 659885
2-Methyl-6-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxypyridazin-3-one
CID 709439
6-((2-((6-hydroxypyridazin-3-yl)oxy)-6-methylpyrimidin-4-yl)oxy)-2-methylpyridazin-3(2H)-one
CID 662330
6-[(2-chloro-6-methyl-4-pyrimidinyl)oxy]-2-propyl-3(2H)-pyridazinone
CID 126477480
6-Methyl-4-propoxy-2-propylthiopyrimidine
CID 129798441
Methyl ({4-methyl-6-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)oxy]-2-pyrimidinyl}thio)acetate
CID 889440

Frequently Asked Questions

What is the IUPAC name of 6-(2-butylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-methylpyridazin-3-one?
The IUPAC name of 6-(2-butylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-methylpyridazin-3-one (CID 22331873) is 6-(2-butylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-methylpyridazin-3-one.
What is the SMILES notation for 6-(2-butylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-methylpyridazin-3-one?
The canonical SMILES for 6-(2-butylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-methylpyridazin-3-one is CCCCSc1nc(C)cc(Oc2ccc(=O)n(C)n2)n1.
What is the InChIKey of 6-(2-butylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-methylpyridazin-3-one?
The InChIKey is QWYOJZCWTAZMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-4-5-8-21-14-15-10(2)9-12(16-14)20-11-6-7-13(19)18(3)17-11/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 6-(2-butylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-methylpyridazin-3-one?
6-(2-butylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-methylpyridazin-3-one has a molecular weight of 306.39 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-butylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-methylpyridazin-3-one is sourced from PubChem (CID 22331873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).