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

C19H22N2O4S — CID 8529749

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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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 55394257
methyl 2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]benzoate
CID 8530834
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8668001
(2-ethyl-1,3-thiazol-4-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 55531610
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534134
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534050
[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8530792
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8533043
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46827653
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46646535
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8667973
(4-methoxycarbonylphenyl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7469399

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).