methyl 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoate

C13H21N3O2S — CID 62268222

IUPACmethyl 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoate
SMILESCOC(=O)C(C)(N)CCCCSc1nccc(C)n1
InChIInChI=1S/C13H21N3O2S/c1-10-6-8-15-12(16-10)19-9-5-4-7-13(2,14)11(17)18-3/h6,8H,4-5,7,9,14H2,1-3H3
InChIKeyFAJUDEGGBFWHKU-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.94
Rot. Bonds7

About methyl 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoate

methyl 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoate (PubChem CID 62268222) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is methyl 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoate
PubChem CID62268222
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Namemethyl 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoate
SMILESCOC(=O)C(C)(N)CCCCSc1nccc(C)n1
InChIInChI=1S/C13H21N3O2S/c1-10-6-8-15-12(16-10)19-9-5-4-7-13(2,14)11(17)18-3/h6,8H,4-5,7,9,14H2,1-3H3
InChIKeyFAJUDEGGBFWHKU-UHFFFAOYSA-N
XLogP1.94
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoate?
The IUPAC name of methyl 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoate (CID 62268222) is methyl 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoate.
What is the SMILES notation for methyl 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoate?
The canonical SMILES for methyl 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoate is COC(=O)C(C)(N)CCCCSc1nccc(C)n1.
What is the InChIKey of methyl 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoate?
The InChIKey is FAJUDEGGBFWHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-10-6-8-15-12(16-10)19-9-5-4-7-13(2,14)11(17)18-3/h6,8H,4-5,7,9,14H2,1-3H3.
What are the key properties of methyl 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoate?
methyl 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoate has a molecular weight of 283.40 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoate is sourced from PubChem (CID 62268222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).