N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-2-ethoxyethanamine

C12H21N3OS — CID 55092300

IUPACN-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-2-ethoxyethanamine
SMILESCCOCCNCCSc1nc(C)cc(C)n1
InChIInChI=1S/C12H21N3OS/c1-4-16-7-5-13-6-8-17-12-14-10(2)9-11(3)15-12/h9,13H,4-8H2,1-3H3
InChIKeyZCTBPRATAVTBTP-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.81
Rot. Bonds8

About N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-2-ethoxyethanamine

N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-2-ethoxyethanamine (PubChem CID 55092300) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-2-ethoxyethanamine.

Molecular Properties

Compound NameN-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-2-ethoxyethanamine
PubChem CID55092300
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC NameN-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-2-ethoxyethanamine
SMILESCCOCCNCCSc1nc(C)cc(C)n1
InChIInChI=1S/C12H21N3OS/c1-4-16-7-5-13-6-8-17-12-14-10(2)9-11(3)15-12/h9,13H,4-8H2,1-3H3
InChIKeyZCTBPRATAVTBTP-UHFFFAOYSA-N
XLogP1.81
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.81
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 N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-2-ethoxyethanamine?
The IUPAC name of N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-2-ethoxyethanamine (CID 55092300) is N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-2-ethoxyethanamine.
What is the SMILES notation for N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-2-ethoxyethanamine?
The canonical SMILES for N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-2-ethoxyethanamine is CCOCCNCCSc1nc(C)cc(C)n1.
What is the InChIKey of N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-2-ethoxyethanamine?
The InChIKey is ZCTBPRATAVTBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-4-16-7-5-13-6-8-17-12-14-10(2)9-11(3)15-12/h9,13H,4-8H2,1-3H3.
What are the key properties of N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-2-ethoxyethanamine?
N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-2-ethoxyethanamine has a molecular weight of 255.39 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-2-ethoxyethanamine is sourced from PubChem (CID 55092300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).