2-bromo-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]aniline

C15H18BrN3S — CID 65041331

IUPAC2-bromo-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]aniline
SMILESCc1nc(SCCNc2ccccc2Br)nc(C)c1C
InChIInChI=1S/C15H18BrN3S/c1-10-11(2)18-15(19-12(10)3)20-9-8-17-14-7-5-4-6-13(14)16/h4-7,17H,8-9H2,1-3H3
InChIKeyMDWKMKMFGNLGIF-UHFFFAOYSA-N
MW352.30 g/mol
LogP4.37
Rot. Bonds5

About 2-bromo-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]aniline

2-bromo-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]aniline (PubChem CID 65041331) has the molecular formula C15H18BrN3S and a molecular weight of 352.30 g/mol. Its IUPAC name is 2-bromo-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]aniline
PubChem CID65041331
Molecular FormulaC15H18BrN3S
Molecular Weight352.30 g/mol
Exact Mass351.04
IUPAC Name2-bromo-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]aniline
SMILESCc1nc(SCCNc2ccccc2Br)nc(C)c1C
InChIInChI=1S/C15H18BrN3S/c1-10-11(2)18-15(19-12(10)3)20-9-8-17-14-7-5-4-6-13(14)16/h4-7,17H,8-9H2,1-3H3
InChIKeyMDWKMKMFGNLGIF-UHFFFAOYSA-N
XLogP4.37
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromo-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]aniline?
The IUPAC name of 2-bromo-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]aniline (CID 65041331) is 2-bromo-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]aniline.
What is the SMILES notation for 2-bromo-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]aniline?
The canonical SMILES for 2-bromo-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]aniline is Cc1nc(SCCNc2ccccc2Br)nc(C)c1C.
What is the InChIKey of 2-bromo-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]aniline?
The InChIKey is MDWKMKMFGNLGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3S/c1-10-11(2)18-15(19-12(10)3)20-9-8-17-14-7-5-4-6-13(14)16/h4-7,17H,8-9H2,1-3H3.
What are the key properties of 2-bromo-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]aniline?
2-bromo-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]aniline has a molecular weight of 352.30 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]aniline is sourced from PubChem (CID 65041331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).