methyl 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylpropanoate

C12H17ClN2O2S — CID 80978430

IUPACmethyl 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1nc(C(C)C)nc(Cl)c1C
InChIInChI=1S/C12H17ClN2O2S/c1-7(2)11-14-10(13)8(3)12(15-11)18-6-5-9(16)17-4/h7H,5-6H2,1-4H3
InChIKeyDXWYGSCNCNFFJX-UHFFFAOYSA-N
MW288.80 g/mol
LogP3.22
Rot. Bonds5

About methyl 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylpropanoate

methyl 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylpropanoate (PubChem CID 80978430) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is methyl 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylpropanoate
PubChem CID80978430
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Namemethyl 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1nc(C(C)C)nc(Cl)c1C
InChIInChI=1S/C12H17ClN2O2S/c1-7(2)11-14-10(13)8(3)12(15-11)18-6-5-9(16)17-4/h7H,5-6H2,1-4H3
InChIKeyDXWYGSCNCNFFJX-UHFFFAOYSA-N
XLogP3.22
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylpropanoate (CID 80978430) is methyl 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylpropanoate is COC(=O)CCSc1nc(C(C)C)nc(Cl)c1C.
What is the InChIKey of methyl 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylpropanoate?
The InChIKey is DXWYGSCNCNFFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-7(2)11-14-10(13)8(3)12(15-11)18-6-5-9(16)17-4/h7H,5-6H2,1-4H3.
What are the key properties of methyl 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylpropanoate?
methyl 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylpropanoate has a molecular weight of 288.80 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 80978430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).