methyl 2-methyl-3-(4-methyl-6-propan-2-ylpyrimidin-2-yl)sulfanylpropanoate

C13H20N2O2S — CID 113491446

IUPACmethyl 2-methyl-3-(4-methyl-6-propan-2-ylpyrimidin-2-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)CSc1nc(C)cc(C(C)C)n1
InChIInChI=1S/C13H20N2O2S/c1-8(2)11-6-10(4)14-13(15-11)18-7-9(3)12(16)17-5/h6,8-9H,7H2,1-5H3
InChIKeyZKPUAVCEYVSUAB-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.81
Rot. Bonds5

About methyl 2-methyl-3-(4-methyl-6-propan-2-ylpyrimidin-2-yl)sulfanylpropanoate

methyl 2-methyl-3-(4-methyl-6-propan-2-ylpyrimidin-2-yl)sulfanylpropanoate (PubChem CID 113491446) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is methyl 2-methyl-3-(4-methyl-6-propan-2-ylpyrimidin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(4-methyl-6-propan-2-ylpyrimidin-2-yl)sulfanylpropanoate
PubChem CID113491446
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Namemethyl 2-methyl-3-(4-methyl-6-propan-2-ylpyrimidin-2-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)CSc1nc(C)cc(C(C)C)n1
InChIInChI=1S/C13H20N2O2S/c1-8(2)11-6-10(4)14-13(15-11)18-7-9(3)12(16)17-5/h6,8-9H,7H2,1-5H3
InChIKeyZKPUAVCEYVSUAB-UHFFFAOYSA-N
XLogP2.81
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(4-methyl-6-propan-2-ylpyrimidin-2-yl)sulfanylpropanoate?
The IUPAC name of methyl 2-methyl-3-(4-methyl-6-propan-2-ylpyrimidin-2-yl)sulfanylpropanoate (CID 113491446) is methyl 2-methyl-3-(4-methyl-6-propan-2-ylpyrimidin-2-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-methyl-3-(4-methyl-6-propan-2-ylpyrimidin-2-yl)sulfanylpropanoate?
The canonical SMILES for methyl 2-methyl-3-(4-methyl-6-propan-2-ylpyrimidin-2-yl)sulfanylpropanoate is COC(=O)C(C)CSc1nc(C)cc(C(C)C)n1.
What is the InChIKey of methyl 2-methyl-3-(4-methyl-6-propan-2-ylpyrimidin-2-yl)sulfanylpropanoate?
The InChIKey is ZKPUAVCEYVSUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-8(2)11-6-10(4)14-13(15-11)18-7-9(3)12(16)17-5/h6,8-9H,7H2,1-5H3.
What are the key properties of methyl 2-methyl-3-(4-methyl-6-propan-2-ylpyrimidin-2-yl)sulfanylpropanoate?
methyl 2-methyl-3-(4-methyl-6-propan-2-ylpyrimidin-2-yl)sulfanylpropanoate has a molecular weight of 268.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(4-methyl-6-propan-2-ylpyrimidin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 113491446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).