methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoate

C12H18N2O2S — CID 79629737

IUPACmethyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CSc1nc(C)cc(C)n1
InChIInChI=1S/C12H18N2O2S/c1-8-6-9(2)14-11(13-8)17-7-12(3,4)10(15)16-5/h6H,7H2,1-5H3
InChIKeyISQWECAZXWDUOV-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.38
Rot. Bonds4

About methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoate

methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoate (PubChem CID 79629737) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoate
PubChem CID79629737
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Namemethyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CSc1nc(C)cc(C)n1
InChIInChI=1S/C12H18N2O2S/c1-8-6-9(2)14-11(13-8)17-7-12(3,4)10(15)16-5/h6H,7H2,1-5H3
InChIKeyISQWECAZXWDUOV-UHFFFAOYSA-N
XLogP2.38
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoate (CID 79629737) is methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoate is COC(=O)C(C)(C)CSc1nc(C)cc(C)n1.
What is the InChIKey of methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoate?
The InChIKey is ISQWECAZXWDUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-8-6-9(2)14-11(13-8)17-7-12(3,4)10(15)16-5/h6H,7H2,1-5H3.
What are the key properties of methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoate?
methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoate has a molecular weight of 254.35 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoate is sourced from PubChem (CID 79629737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).