methyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate

C13H14N4O4S — CID 889440

IUPACmethyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc(C)cc(Oc2ccc(=O)n(C)n2)n1
InChIInChI=1S/C13H14N4O4S/c1-8-6-10(15-13(14-8)22-7-12(19)20-3)21-9-4-5-11(18)17(2)16-9/h4-6H,7H2,1-3H3
InChIKeyURFUAIOTMZPNBQ-UHFFFAOYSA-N
MW322.35 g/mol
LogP0.94
Rot. Bonds5

About methyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate

methyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate (PubChem CID 889440) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is methyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate
PubChem CID889440
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC Namemethyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc(C)cc(Oc2ccc(=O)n(C)n2)n1
InChIInChI=1S/C13H14N4O4S/c1-8-6-10(15-13(14-8)22-7-12(19)20-3)21-9-4-5-11(18)17(2)16-9/h4-6H,7H2,1-3H3
InChIKeyURFUAIOTMZPNBQ-UHFFFAOYSA-N
XLogP0.94
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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
Ethyl ({4-methyl-6-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)oxy]-2-pyrimidinyl}thio)acetate
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-[(2-amino-6-methyl-4-pyrimidinyl)oxy]-2-methyl-3(2H)-pyridazinone
CID 890777
6-(2-Methoxy-6-methylpyrimidin-4-yloxy)pyridazin-3-ol
CID 1502457
6-(2-Butylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-methylpyridazin-3-one
CID 22331873

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate (CID 889440) is methyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate is COC(=O)CSc1nc(C)cc(Oc2ccc(=O)n(C)n2)n1.
What is the InChIKey of methyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate?
The InChIKey is URFUAIOTMZPNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c1-8-6-10(15-13(14-8)22-7-12(19)20-3)21-9-4-5-11(18)17(2)16-9/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate?
methyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate has a molecular weight of 322.35 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 889440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).