tert-butyl 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)acetate

C12H18N2O2S — CID 11097139

IUPACtert-butyl 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)acetate
SMILESCSc1nc(C)cc(CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H18N2O2S/c1-8-6-9(14-11(13-8)17-5)7-10(15)16-12(2,3)4/h6H,7H2,1-5H3
InChIKeyIGROYCLVIIFLDN-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.39
Rot. Bonds3

About tert-butyl 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)acetate

tert-butyl 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)acetate (PubChem CID 11097139) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is tert-butyl 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)acetate
PubChem CID11097139
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Nametert-butyl 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)acetate
SMILESCSc1nc(C)cc(CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H18N2O2S/c1-8-6-9(14-11(13-8)17-5)7-10(15)16-12(2,3)4/h6H,7H2,1-5H3
InChIKeyIGROYCLVIIFLDN-UHFFFAOYSA-N
XLogP2.39
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]acetate
CID 139519400
Ethyl 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]acetate;hydrochloride
CID 174891296
2-(2,6-Dimethylpyrimidin-4-yl)-2-fluoroacetic acid
CID 84659444
Ethyl 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]acetate
CID 174891297
Methyl 4-methylpyrimidine-6-acetate
CID 57613454
1-(6-Methyl-2-methylsulfanyl-pyrimidin-4-yl)-propan-2-one
CID 67200186
Ethyl 6-methylpyrimidine-4-acetate
CID 72207510
2-(2-Chloro-6-methylpyrimidin-4-yl)acetic acid
CID 83851953
Ethyl 2-methyl-2-(6-methylpyrimidin-4-yl)propanoate
CID 117865238
Tert-butyl 2-methyl-2-(6-methylpyrimidin-4-yl)propanoate
CID 117865272
Tert-butyl 2-methyl-2-(6-propan-2-ylpyrimidin-4-yl)propanoate
CID 130285142
Methyl 2-(2-chloro-6-methylpyrimidin-4-yl)acetate
CID 131386435

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)acetate?
The IUPAC name of tert-butyl 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)acetate (CID 11097139) is tert-butyl 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)acetate.
What is the SMILES notation for tert-butyl 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)acetate?
The canonical SMILES for tert-butyl 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)acetate is CSc1nc(C)cc(CC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)acetate?
The InChIKey is IGROYCLVIIFLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-8-6-9(14-11(13-8)17-5)7-10(15)16-12(2,3)4/h6H,7H2,1-5H3.
What are the key properties of tert-butyl 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)acetate?
tert-butyl 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)acetate has a molecular weight of 254.35 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)acetate is sourced from PubChem (CID 11097139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).