2-butoxy-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]ethanamine

C13H23N3OS — CID 55092648

IUPAC2-butoxy-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]ethanamine
SMILESCCCCOCCNCCSc1nccc(C)n1
InChIInChI=1S/C13H23N3OS/c1-3-4-9-17-10-7-14-8-11-18-13-15-6-5-12(2)16-13/h5-6,14H,3-4,7-11H2,1-2H3
InChIKeyXGMOFWVQJPXUIL-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.28
Rot. Bonds10

About 2-butoxy-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]ethanamine

2-butoxy-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]ethanamine (PubChem CID 55092648) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-butoxy-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]ethanamine.

Molecular Properties

Compound Name2-butoxy-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]ethanamine
PubChem CID55092648
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name2-butoxy-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]ethanamine
SMILESCCCCOCCNCCSc1nccc(C)n1
InChIInChI=1S/C13H23N3OS/c1-3-4-9-17-10-7-14-8-11-18-13-15-6-5-12(2)16-13/h5-6,14H,3-4,7-11H2,1-2H3
InChIKeyXGMOFWVQJPXUIL-UHFFFAOYSA-N
XLogP2.28
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-butoxy-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]ethanamine?
The IUPAC name of 2-butoxy-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]ethanamine (CID 55092648) is 2-butoxy-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]ethanamine.
What is the SMILES notation for 2-butoxy-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]ethanamine?
The canonical SMILES for 2-butoxy-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]ethanamine is CCCCOCCNCCSc1nccc(C)n1.
What is the InChIKey of 2-butoxy-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]ethanamine?
The InChIKey is XGMOFWVQJPXUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-3-4-9-17-10-7-14-8-11-18-13-15-6-5-12(2)16-13/h5-6,14H,3-4,7-11H2,1-2H3.
What are the key properties of 2-butoxy-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]ethanamine?
2-butoxy-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]ethanamine has a molecular weight of 269.41 g/mol, XLogP of 2.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]ethanamine is sourced from PubChem (CID 55092648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).