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

C14H16N4O4S — CID 936064

IUPACethyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(C)cc(Oc2ccc(=O)n(C)n2)n1
InChIInChI=1S/C14H16N4O4S/c1-4-21-13(20)8-23-14-15-9(2)7-11(16-14)22-10-5-6-12(19)18(3)17-10/h5-7H,4,8H2,1-3H3
InChIKeyPSAIXJTZFYXPPA-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.33
Rot. Bonds6

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

ethyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate (PubChem CID 936064) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is ethyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate
PubChem CID936064
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Nameethyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(C)cc(Oc2ccc(=O)n(C)n2)n1
InChIInChI=1S/C14H16N4O4S/c1-4-21-13(20)8-23-14-15-9(2)7-11(16-14)22-10-5-6-12(19)18(3)17-10/h5-7H,4,8H2,1-3H3
InChIKeyPSAIXJTZFYXPPA-UHFFFAOYSA-N
XLogP1.33
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.33
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
6-[(4-Ethoxy-6-methyl-2-pyrimidinyl)oxy]-3-pyridazinol
CID 891080
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
Methyl ({4-methyl-6-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)oxy]-2-pyrimidinyl}thio)acetate
CID 889440
6-[(2-amino-6-methyl-4-pyrimidinyl)oxy]-2-methyl-3(2H)-pyridazinone
CID 890777
6-(2-Butylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-methylpyridazin-3-one
CID 22331873

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate (CID 936064) is ethyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate is CCOC(=O)CSc1nc(C)cc(Oc2ccc(=O)n(C)n2)n1.
What is the InChIKey of ethyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate?
The InChIKey is PSAIXJTZFYXPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-4-21-13(20)8-23-14-15-9(2)7-11(16-14)22-10-5-6-12(19)18(3)17-10/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate?
ethyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate has a molecular weight of 336.37 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methyl-6-(1-methyl-6-oxopyridazin-3-yl)oxypyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 936064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).