ethyl 2-amino-2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate

C12H19N3O2S — CID 55054139

IUPACethyl 2-amino-2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate
SMILESCCOC(=O)C(C)(N)CCSc1nccc(C)n1
InChIInChI=1S/C12H19N3O2S/c1-4-17-10(16)12(3,13)6-8-18-11-14-7-5-9(2)15-11/h5,7H,4,6,8,13H2,1-3H3
InChIKeyXBYJMRBVGRNSRO-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.55
Rot. Bonds6

About ethyl 2-amino-2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate

ethyl 2-amino-2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate (PubChem CID 55054139) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is ethyl 2-amino-2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate
PubChem CID55054139
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Nameethyl 2-amino-2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate
SMILESCCOC(=O)C(C)(N)CCSc1nccc(C)n1
InChIInChI=1S/C12H19N3O2S/c1-4-17-10(16)12(3,13)6-8-18-11-14-7-5-9(2)15-11/h5,7H,4,6,8,13H2,1-3H3
InChIKeyXBYJMRBVGRNSRO-UHFFFAOYSA-N
XLogP1.55
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate?
The IUPAC name of ethyl 2-amino-2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate (CID 55054139) is ethyl 2-amino-2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate.
What is the SMILES notation for ethyl 2-amino-2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate?
The canonical SMILES for ethyl 2-amino-2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate is CCOC(=O)C(C)(N)CCSc1nccc(C)n1.
What is the InChIKey of ethyl 2-amino-2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate?
The InChIKey is XBYJMRBVGRNSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-4-17-10(16)12(3,13)6-8-18-11-14-7-5-9(2)15-11/h5,7H,4,6,8,13H2,1-3H3.
What are the key properties of ethyl 2-amino-2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate?
ethyl 2-amino-2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate has a molecular weight of 269.37 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate is sourced from PubChem (CID 55054139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).