[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(2-methoxyphenoxy)acetate

C19H16N2O6S — CID 7217969

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(2-methoxyphenoxy)acetate
SMILESCOc1ccccc1OCC(=O)Oc1coc(CSc2ncccn2)cc1=O
InChIInChI=1S/C19H16N2O6S/c1-24-15-5-2-3-6-16(15)26-11-18(23)27-17-10-25-13(9-14(17)22)12-28-19-20-7-4-8-21-19/h2-10H,11-12H2,1H3
InChIKeyYJNLTJRWQWYRKJ-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.72
Rot. Bonds8

About [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(2-methoxyphenoxy)acetate

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(2-methoxyphenoxy)acetate (PubChem CID 7217969) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(2-methoxyphenoxy)acetate
PubChem CID7217969
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(2-methoxyphenoxy)acetate
SMILESCOc1ccccc1OCC(=O)Oc1coc(CSc2ncccn2)cc1=O
InChIInChI=1S/C19H16N2O6S/c1-24-15-5-2-3-6-16(15)26-11-18(23)27-17-10-25-13(9-14(17)22)12-28-19-20-7-4-8-21-19/h2-10H,11-12H2,1H3
InChIKeyYJNLTJRWQWYRKJ-UHFFFAOYSA-N
XLogP2.72
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(3-methylphenoxy)acetate
CID 7217981
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-phenylacetate
CID 7217990
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(4-fluorophenyl)acetate
CID 7217995
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-methoxybenzoate
CID 7217875
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] naphthalene-2-carboxylate
CID 7217953
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 16805953
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-phenylprop-2-enoate
CID 71962743
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenoxy)acetate
CID 16813589
[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate
CID 7218012
naphthalen-2-yl 2-(2-methoxyphenoxy)acetate
CID 7926826
(2-methoxyphenyl) 2-methoxyacetate
CID 53423767
2-[[5-methoxy-2-(pyrimidin-2-ylsulfanylmethyl)-4-pyridinyl]oxy]-N-propan-2-ylacetamide
CID 22585089

Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(2-methoxyphenoxy)acetate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(2-methoxyphenoxy)acetate (CID 7217969) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(2-methoxyphenoxy)acetate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(2-methoxyphenoxy)acetate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(2-methoxyphenoxy)acetate is COc1ccccc1OCC(=O)Oc1coc(CSc2ncccn2)cc1=O.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(2-methoxyphenoxy)acetate?
The InChIKey is YJNLTJRWQWYRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6S/c1-24-15-5-2-3-6-16(15)26-11-18(23)27-17-10-25-13(9-14(17)22)12-28-19-20-7-4-8-21-19/h2-10H,11-12H2,1H3.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(2-methoxyphenoxy)acetate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(2-methoxyphenoxy)acetate has a molecular weight of 400.41 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(2-methoxyphenoxy)acetate is sourced from PubChem (CID 7217969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).