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Methyl 4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxymethyl]benzoate

C19H22N2O4S — CID 8529749

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)CCc2c(C)nc(SC)nc2C)cc1
InChIInChI=1S/C19H22N2O4S/c1-12-16(13(2)21-19(20-12)26-4)9-10-17(22)25-11-14-5-7-15(8-6-14)18(23)24-3/h5-8H,9-11H2,1-4H3
InChIKeyLUBJLALMJJKBSK-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.28
Rot. Bonds7

About Methyl 4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxymethyl]benzoate

Methyl 4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxymethyl]benzoate (PubChem CID 8529749) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is methyl 4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxymethyl]benzoate.

Molecular Properties

Compound NameMethyl 4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxymethyl]benzoate
PubChem CID8529749
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Namemethyl 4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)CCc2c(C)nc(SC)nc2C)cc1
InChIInChI=1S/C19H22N2O4S/c1-12-16(13(2)21-19(20-12)26-4)9-10-17(22)25-11-14-5-7-15(8-6-14)18(23)24-3/h5-8H,9-11H2,1-4H3
InChIKeyLUBJLALMJJKBSK-UHFFFAOYSA-N
XLogP3.28
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Methyl 4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxymethyl]benzoate?
The IUPAC name of Methyl 4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxymethyl]benzoate (CID 8529749) is methyl 4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxymethyl]benzoate.
What is the SMILES notation for Methyl 4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxymethyl]benzoate?
The canonical SMILES for Methyl 4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxymethyl]benzoate is COC(=O)c1ccc(COC(=O)CCc2c(C)nc(SC)nc2C)cc1.
What is the InChIKey of Methyl 4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxymethyl]benzoate?
The InChIKey is LUBJLALMJJKBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-12-16(13(2)21-19(20-12)26-4)9-10-17(22)25-11-14-5-7-15(8-6-14)18(23)24-3/h5-8H,9-11H2,1-4H3.
What are the key properties of Methyl 4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxymethyl]benzoate?
Methyl 4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxymethyl]benzoate has a molecular weight of 374.46 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxymethyl]benzoate is sourced from PubChem (CID 8529749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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