[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate

C22H22N2O5S — CID 18572367

IUPAC[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate
SMILESCCOc1ccc(CC(=O)Oc2coc(CSc3nc(C)cc(C)n3)cc2=O)cc1
InChIInChI=1S/C22H22N2O5S/c1-4-27-17-7-5-16(6-8-17)10-21(26)29-20-12-28-18(11-19(20)25)13-30-22-23-14(2)9-15(3)24-22/h5-9,11-12H,4,10,13H2,1-3H3
InChIKeyPZYYJMQDEMWEOZ-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.89
Rot. Bonds8

About [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate

[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate (PubChem CID 18572367) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate.

Molecular Properties

Compound Name[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate
PubChem CID18572367
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate
SMILESCCOc1ccc(CC(=O)Oc2coc(CSc3nc(C)cc(C)n3)cc2=O)cc1
InChIInChI=1S/C22H22N2O5S/c1-4-27-17-7-5-16(6-8-17)10-21(26)29-20-12-28-18(11-19(20)25)13-30-22-23-14(2)9-15(3)24-22/h5-9,11-12H,4,10,13H2,1-3H3
InChIKeyPZYYJMQDEMWEOZ-UHFFFAOYSA-N
XLogP3.89
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate with MolForge

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Related Compounds

Silica aerogel
CID 1151680
Methyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate
CID 705813
1-[3-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 701556
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 975401
(4-Methyl-2-oxochromen-6-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 1118796
2-[4-Methyl-6-(naphthalen-2-yloxy)-pyrimidin-2-ylsulfanyl]-1-phenyl-ethanone
CID 1207077
2-(4,6-Dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-methylphenyl)ethanone
CID 715415
[6-[(4-Methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate
CID 7217853
Benzeneacetic acid, alpha-((4-(4-methoxyphenyl)-6-methyl-2-pyrimidinyl)thio)-
CID 3070920
Ethyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate
CID 718387
3-[2-(4,6-Dimethylpyrimidin-2-yl)sulfanylacetyl]chromen-2-one
CID 975450
3-[[4-(4-Methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 1265466

Frequently Asked Questions

What is the IUPAC name of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate?
The IUPAC name of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate (CID 18572367) is [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate.
What is the SMILES notation for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate?
The canonical SMILES for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate is CCOc1ccc(CC(=O)Oc2coc(CSc3nc(C)cc(C)n3)cc2=O)cc1.
What is the InChIKey of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate?
The InChIKey is PZYYJMQDEMWEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-4-27-17-7-5-16(6-8-17)10-21(26)29-20-12-28-18(11-19(20)25)13-30-22-23-14(2)9-15(3)24-22/h5-9,11-12H,4,10,13H2,1-3H3.
What are the key properties of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate?
[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate has a molecular weight of 426.49 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate is sourced from PubChem (CID 18572367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).