ethyl 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetate

C16H18N2O3S — CID 126389744

IUPACethyl 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(C)cc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C16H18N2O3S/c1-4-21-15(19)10-22-16-17-11(2)9-14(18-16)12-5-7-13(20-3)8-6-12/h5-9H,4,10H2,1-3H3
InChIKeyJUUDAGWLYROCMX-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.12
Rot. Bonds6

About ethyl 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetate

ethyl 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetate (PubChem CID 126389744) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is ethyl 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetate
PubChem CID126389744
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Nameethyl 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(C)cc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C16H18N2O3S/c1-4-21-15(19)10-22-16-17-11(2)9-14(18-16)12-5-7-13(20-3)8-6-12/h5-9H,4,10H2,1-3H3
InChIKeyJUUDAGWLYROCMX-UHFFFAOYSA-N
XLogP3.12
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate;hydrochloride
CID 45125947
2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 3431885
2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 1180873
N-(4-iodophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide
CID 21383152
ethyl 2-(4-ethoxy-6-methylpyrimidin-2-yl)sulfanylacetate
CID 4283909
N-(2,5-dibromophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide
CID 126390535
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
ethyl 2-[4-(4-chlorophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate
CID 19615536
ethyl 2-[[13-(4-methoxyphenyl)-6,11-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]sulfanyl]acetate
CID 177256096
ethyl 5-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
CID 21383157
2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-2-phenylacetic acid
CID 3070920
2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine
CID 27042561

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetate (CID 126389744) is ethyl 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetate is CCOC(=O)CSc1nc(C)cc(-c2ccc(OC)cc2)n1.
What is the InChIKey of ethyl 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetate?
The InChIKey is JUUDAGWLYROCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-4-21-15(19)10-22-16-17-11(2)9-14(18-16)12-5-7-13(20-3)8-6-12/h5-9H,4,10H2,1-3H3.
What are the key properties of ethyl 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetate?
ethyl 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetate has a molecular weight of 318.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 126389744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).