methyl 2-[2-tert-butyl-5-methyl-6-(methylamino)pyrimidin-4-yl]sulfanylacetate

C13H21N3O2S — CID 80991435

IUPACmethyl 2-[2-tert-butyl-5-methyl-6-(methylamino)pyrimidin-4-yl]sulfanylacetate
SMILESCNc1nc(C(C)(C)C)nc(SCC(=O)OC)c1C
InChIInChI=1S/C13H21N3O2S/c1-8-10(14-5)15-12(13(2,3)4)16-11(8)19-7-9(17)18-6/h7H2,1-6H3,(H,14,15,16)
InChIKeyFYMKQOAVURKLCY-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.39
Rot. Bonds4

About methyl 2-[2-tert-butyl-5-methyl-6-(methylamino)pyrimidin-4-yl]sulfanylacetate

methyl 2-[2-tert-butyl-5-methyl-6-(methylamino)pyrimidin-4-yl]sulfanylacetate (PubChem CID 80991435) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is methyl 2-[2-tert-butyl-5-methyl-6-(methylamino)pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-tert-butyl-5-methyl-6-(methylamino)pyrimidin-4-yl]sulfanylacetate
PubChem CID80991435
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Namemethyl 2-[2-tert-butyl-5-methyl-6-(methylamino)pyrimidin-4-yl]sulfanylacetate
SMILESCNc1nc(C(C)(C)C)nc(SCC(=O)OC)c1C
InChIInChI=1S/C13H21N3O2S/c1-8-10(14-5)15-12(13(2,3)4)16-11(8)19-7-9(17)18-6/h7H2,1-6H3,(H,14,15,16)
InChIKeyFYMKQOAVURKLCY-UHFFFAOYSA-N
XLogP2.39
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-tert-butyl-5-methyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol
CID 80994978
2-tert-butyl-6-(furan-2-ylmethylsulfanyl)-N,5-dimethylpyrimidin-4-amine
CID 80991282
2-[[2-tert-butyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]acetamide
CID 80981514
2-tert-butyl-6-(2-methoxyethoxy)-N,5-dimethylpyrimidin-4-amine
CID 80988043
methyl 2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanylacetate
CID 80978520
methyl 2-[(2-tert-butyl-6-hydrazinyl-5-methylpyrimidin-4-yl)amino]acetate
CID 81000583
methyl 2-[(6-amino-2-tert-butyl-5-methylpyrimidin-4-yl)amino]acetate
CID 80981003
2-[2-[[2-tert-butyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]ethoxy]acetamide
CID 106241770
2-tert-butyl-N,5-dimethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine
CID 104604881
2-tert-butyl-N,5-dimethyl-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrimidin-4-amine
CID 106928408
6-butan-2-yloxy-2-tert-butyl-N,5-dimethylpyrimidin-4-amine
CID 80988606
2-tert-butyl-6-(2,2-difluoroethoxy)-N,5-dimethylpyrimidin-4-amine
CID 82010167

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-tert-butyl-5-methyl-6-(methylamino)pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of methyl 2-[2-tert-butyl-5-methyl-6-(methylamino)pyrimidin-4-yl]sulfanylacetate (CID 80991435) is methyl 2-[2-tert-butyl-5-methyl-6-(methylamino)pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-tert-butyl-5-methyl-6-(methylamino)pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-tert-butyl-5-methyl-6-(methylamino)pyrimidin-4-yl]sulfanylacetate is CNc1nc(C(C)(C)C)nc(SCC(=O)OC)c1C.
What is the InChIKey of methyl 2-[2-tert-butyl-5-methyl-6-(methylamino)pyrimidin-4-yl]sulfanylacetate?
The InChIKey is FYMKQOAVURKLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-8-10(14-5)15-12(13(2,3)4)16-11(8)19-7-9(17)18-6/h7H2,1-6H3,(H,14,15,16).
What are the key properties of methyl 2-[2-tert-butyl-5-methyl-6-(methylamino)pyrimidin-4-yl]sulfanylacetate?
methyl 2-[2-tert-butyl-5-methyl-6-(methylamino)pyrimidin-4-yl]sulfanylacetate has a molecular weight of 283.40 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-tert-butyl-5-methyl-6-(methylamino)pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 80991435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).