benzyl 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylacetate

C20H18N2O2S — CID 23611374

IUPACbenzyl 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylacetate
SMILESCc1nc(SCC(=O)OCc2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C20H18N2O2S/c1-15-21-18(17-10-6-3-7-11-17)12-19(22-15)25-14-20(23)24-13-16-8-4-2-5-9-16/h2-12H,13-14H2,1H3
InChIKeyVJPKFTFZKRUQMZ-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.29
Rot. Bonds6

About benzyl 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylacetate

benzyl 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylacetate (PubChem CID 23611374) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is benzyl 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylacetate
PubChem CID23611374
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Namebenzyl 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylacetate
SMILESCc1nc(SCC(=O)OCc2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C20H18N2O2S/c1-15-21-18(17-10-6-3-7-11-17)12-19(22-15)25-14-20(23)24-13-16-8-4-2-5-9-16/h2-12H,13-14H2,1H3
InChIKeyVJPKFTFZKRUQMZ-UHFFFAOYSA-N
XLogP4.29
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylacetamide
CID 16876870
2-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]sulfanylacetic acid
CID 82192317
benzyl 2-quinolin-2-ylsulfanylacetate
CID 27240915
benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759
ethyl 2-[(5-phenyl-1H-pyrazol-3-yl)sulfanyl]acetate
CID 118479880
benzyl 2-methylsulfanylacetate
CID 89146896
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
2-[2-(carboxymethylsulfanyl)-6-phenylpyrimidin-4-yl]sulfanylacetic acid
CID 2772554
benzyl 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetate
CID 1450230
benzyl 2-(3-aminophenyl)sulfanylacetate
CID 69441434
(4-methoxyphenyl)methyl 2-phenylsulfanylacetate
CID 533038
ethyl 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate
CID 2963012

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of benzyl 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylacetate (CID 23611374) is benzyl 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for benzyl 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for benzyl 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylacetate is Cc1nc(SCC(=O)OCc2ccccc2)cc(-c2ccccc2)n1.
What is the InChIKey of benzyl 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is VJPKFTFZKRUQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-15-21-18(17-10-6-3-7-11-17)12-19(22-15)25-14-20(23)24-13-16-8-4-2-5-9-16/h2-12H,13-14H2,1H3.
What are the key properties of benzyl 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylacetate?
benzyl 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylacetate has a molecular weight of 350.44 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 23611374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).