methyl 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanylpropanoate

C13H19ClN2O2S — CID 80978273

IUPACmethyl 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1nc(C(C)(C)C)nc(Cl)c1C
InChIInChI=1S/C13H19ClN2O2S/c1-8-10(14)15-12(13(2,3)4)16-11(8)19-7-6-9(17)18-5/h6-7H2,1-5H3
InChIKeyLUCITFILAVXRRO-UHFFFAOYSA-N
MW302.83 g/mol
LogP3.39
Rot. Bonds4

About methyl 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanylpropanoate

methyl 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanylpropanoate (PubChem CID 80978273) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is methyl 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanylpropanoate
PubChem CID80978273
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Namemethyl 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1nc(C(C)(C)C)nc(Cl)c1C
InChIInChI=1S/C13H19ClN2O2S/c1-8-10(14)15-12(13(2,3)4)16-11(8)19-7-6-9(17)18-5/h6-7H2,1-5H3
InChIKeyLUCITFILAVXRRO-UHFFFAOYSA-N
XLogP3.39
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate
CID 2801130
(2-Amino-6-chloro-5-formyl-pyrimidin-4-ylsulfanyl)-acetic acid methyl ester
CID 11499906
Methyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
CID 106768671
Ethyl 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate
CID 16096308
(6-Chloro-5-formyl-2-methylsulfanyl-pyrimidin-4-ylsulfanyl)-acetic acid methyl ester
CID 59376426
(6-Chloro-5-formyl-2-methylsulfanyl-pyrimidin-4-ylsulfanyl)-acetic acid ethyl ester
CID 59647121
Ethyl (6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-ylsulfanyl)acetate
CID 86617251
(4,6-Dichloro-5-methyl-2-pyrimidinylthio)acetic acid, ethyl ester
CID 86733085
2-(6-Chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylbutanoic acid
CID 87339774
2-(6-Chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid
CID 87425786
4-[4-Chloro-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-2-yl]sulfanylbutyl 2-sulfanylacetate
CID 91240132
Methyl 3-(6-chloro-2-methylpyrimidin-4-yl)sulfanylpropanoate
CID 62481350

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanylpropanoate (CID 80978273) is methyl 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanylpropanoate is COC(=O)CCSc1nc(C(C)(C)C)nc(Cl)c1C.
What is the InChIKey of methyl 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanylpropanoate?
The InChIKey is LUCITFILAVXRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-8-10(14)15-12(13(2,3)4)16-11(8)19-7-6-9(17)18-5/h6-7H2,1-5H3.
What are the key properties of methyl 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanylpropanoate?
methyl 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanylpropanoate has a molecular weight of 302.83 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 80978273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).