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

C19H16N2O5S — CID 7217981

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)Oc2coc(CSc3ncccn3)cc2=O)c1
InChIInChI=1S/C19H16N2O5S/c1-13-4-2-5-14(8-13)25-11-18(23)26-17-10-24-15(9-16(17)22)12-27-19-20-6-3-7-21-19/h2-10H,11-12H2,1H3
InChIKeyZKGYLBIEUCEGCM-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.01
Rot. Bonds7

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

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(3-methylphenoxy)acetate (PubChem CID 7217981) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(3-methylphenoxy)acetate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(3-methylphenoxy)acetate
PubChem CID7217981
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)Oc2coc(CSc3ncccn3)cc2=O)c1
InChIInChI=1S/C19H16N2O5S/c1-13-4-2-5-14(8-13)25-11-18(23)26-17-10-24-15(9-16(17)22)12-27-19-20-6-3-7-21-19/h2-10H,11-12H2,1H3
InChIKeyZKGYLBIEUCEGCM-UHFFFAOYSA-N
XLogP3.01
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(3-methylphenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(2-methoxyphenoxy)acetate
CID 7217969
[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] naphthalene-2-carboxylate
CID 7217953
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenoxy)acetate
CID 16813589
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methylbenzoate
CID 7217862
(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596
(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(3-methylphenoxy)acetate
CID 19172547
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-phenylprop-2-enoate
CID 71962743
(2-phenylphenyl) 2-(3-methylphenoxy)acetate
CID 922978
2-(aminomethyl)-5-[2-(3-methylphenoxy)ethoxy]pyran-4-one
CID 82064033
2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine
CID 47095301

Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(3-methylphenoxy)acetate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(3-methylphenoxy)acetate (CID 7217981) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(3-methylphenoxy)acetate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(3-methylphenoxy)acetate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(3-methylphenoxy)acetate is Cc1cccc(OCC(=O)Oc2coc(CSc3ncccn3)cc2=O)c1.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(3-methylphenoxy)acetate?
The InChIKey is ZKGYLBIEUCEGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-13-4-2-5-14(8-13)25-11-18(23)26-17-10-24-15(9-16(17)22)12-27-19-20-6-3-7-21-19/h2-10H,11-12H2,1H3.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(3-methylphenoxy)acetate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(3-methylphenoxy)acetate has a molecular weight of 384.41 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(3-methylphenoxy)acetate is sourced from PubChem (CID 7217981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).