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

C13H11ClN2O2S — CID 112559696

IUPACmethyl 2-(6-chloro-2-phenylpyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1cc(Cl)nc(-c2ccccc2)n1
InChIInChI=1S/C13H11ClN2O2S/c1-18-12(17)8-19-11-7-10(14)15-13(16-11)9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyVTNXIDPTINAFMX-UHFFFAOYSA-N
MW294.76 g/mol
LogP3.06
Rot. Bonds4

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

methyl 2-(6-chloro-2-phenylpyrimidin-4-yl)sulfanylacetate (PubChem CID 112559696) has the molecular formula C13H11ClN2O2S and a molecular weight of 294.76 g/mol. Its IUPAC name is methyl 2-(6-chloro-2-phenylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(6-chloro-2-phenylpyrimidin-4-yl)sulfanylacetate
PubChem CID112559696
Molecular FormulaC13H11ClN2O2S
Molecular Weight294.76 g/mol
Exact Mass294.02
IUPAC Namemethyl 2-(6-chloro-2-phenylpyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1cc(Cl)nc(-c2ccccc2)n1
InChIInChI=1S/C13H11ClN2O2S/c1-18-12(17)8-19-11-7-10(14)15-13(16-11)9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyVTNXIDPTINAFMX-UHFFFAOYSA-N
XLogP3.06
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-chloro-2-phenylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(6-chloro-2-phenylpyrimidin-4-yl)sulfanylacetate (CID 112559696) is methyl 2-(6-chloro-2-phenylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(6-chloro-2-phenylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(6-chloro-2-phenylpyrimidin-4-yl)sulfanylacetate is COC(=O)CSc1cc(Cl)nc(-c2ccccc2)n1.
What is the InChIKey of methyl 2-(6-chloro-2-phenylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is VTNXIDPTINAFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S/c1-18-12(17)8-19-11-7-10(14)15-13(16-11)9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of methyl 2-(6-chloro-2-phenylpyrimidin-4-yl)sulfanylacetate?
methyl 2-(6-chloro-2-phenylpyrimidin-4-yl)sulfanylacetate has a molecular weight of 294.76 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chloro-2-phenylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 112559696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).