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

C14H17N3S — CID 62497445

IUPAC2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline
SMILESCc1cc(C)nc(SCCc2ccccc2N)n1
InChIInChI=1S/C14H17N3S/c1-10-9-11(2)17-14(16-10)18-8-7-12-5-3-4-6-13(12)15/h3-6,9H,7-8,15H2,1-2H3
InChIKeyGEDHWJPEQXETNA-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.01
Rot. Bonds4

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

2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline (PubChem CID 62497445) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline.

Molecular Properties

Compound Name2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline
PubChem CID62497445
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline
SMILESCc1cc(C)nc(SCCc2ccccc2N)n1
InChIInChI=1S/C14H17N3S/c1-10-9-11(2)17-14(16-10)18-8-7-12-5-3-4-6-13(12)15/h3-6,9H,7-8,15H2,1-2H3
InChIKeyGEDHWJPEQXETNA-UHFFFAOYSA-N
XLogP3.01
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline?
The IUPAC name of 2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline (CID 62497445) is 2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline.
What is the SMILES notation for 2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline?
The canonical SMILES for 2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline is Cc1cc(C)nc(SCCc2ccccc2N)n1.
What is the InChIKey of 2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline?
The InChIKey is GEDHWJPEQXETNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-10-9-11(2)17-14(16-10)18-8-7-12-5-3-4-6-13(12)15/h3-6,9H,7-8,15H2,1-2H3.
What are the key properties of 2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline?
2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline has a molecular weight of 259.38 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline is sourced from PubChem (CID 62497445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).