ethyl 2-[2-phenyl-6-(phenylsulfanylmethyl)pyrimidin-4-yl]sulfanylacetate

C21H20N2O2S2 — CID 2767421

IUPACethyl 2-[2-phenyl-6-(phenylsulfanylmethyl)pyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(CSc2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H20N2O2S2/c1-2-25-20(24)15-27-19-13-17(14-26-18-11-7-4-8-12-18)22-21(23-19)16-9-5-3-6-10-16/h3-13H,2,14-15H2,1H3
InChIKeyKILCMVKOWWCSAB-UHFFFAOYSA-N
MW396.54 g/mol
LogP5.09
Rot. Bonds8

About ethyl 2-[2-phenyl-6-(phenylsulfanylmethyl)pyrimidin-4-yl]sulfanylacetate

ethyl 2-[2-phenyl-6-(phenylsulfanylmethyl)pyrimidin-4-yl]sulfanylacetate (PubChem CID 2767421) has the molecular formula C21H20N2O2S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is ethyl 2-[2-phenyl-6-(phenylsulfanylmethyl)pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-phenyl-6-(phenylsulfanylmethyl)pyrimidin-4-yl]sulfanylacetate
PubChem CID2767421
Molecular FormulaC21H20N2O2S2
Molecular Weight396.54 g/mol
Exact Mass396.10
IUPAC Nameethyl 2-[2-phenyl-6-(phenylsulfanylmethyl)pyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(CSc2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H20N2O2S2/c1-2-25-20(24)15-27-19-13-17(14-26-18-11-7-4-8-12-18)22-21(23-19)16-9-5-3-6-10-16/h3-13H,2,14-15H2,1H3
InChIKeyKILCMVKOWWCSAB-UHFFFAOYSA-N
XLogP5.09
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-phenyl-6-(phenylsulfanylmethyl)pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-phenyl-6-(phenylsulfanylmethyl)pyrimidin-4-yl]sulfanylacetate (CID 2767421) is ethyl 2-[2-phenyl-6-(phenylsulfanylmethyl)pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-phenyl-6-(phenylsulfanylmethyl)pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-phenyl-6-(phenylsulfanylmethyl)pyrimidin-4-yl]sulfanylacetate is CCOC(=O)CSc1cc(CSc2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of ethyl 2-[2-phenyl-6-(phenylsulfanylmethyl)pyrimidin-4-yl]sulfanylacetate?
The InChIKey is KILCMVKOWWCSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S2/c1-2-25-20(24)15-27-19-13-17(14-26-18-11-7-4-8-12-18)22-21(23-19)16-9-5-3-6-10-16/h3-13H,2,14-15H2,1H3.
What are the key properties of ethyl 2-[2-phenyl-6-(phenylsulfanylmethyl)pyrimidin-4-yl]sulfanylacetate?
ethyl 2-[2-phenyl-6-(phenylsulfanylmethyl)pyrimidin-4-yl]sulfanylacetate has a molecular weight of 396.54 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-phenyl-6-(phenylsulfanylmethyl)pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 2767421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).