2-chloro-N-(2-pyrimidin-4-ylsulfanylethyl)aniline

C12H12ClN3S — CID 63696087

IUPAC2-chloro-N-(2-pyrimidin-4-ylsulfanylethyl)aniline
SMILESClc1ccccc1NCCSc1ccncn1
InChIInChI=1S/C12H12ClN3S/c13-10-3-1-2-4-11(10)15-7-8-17-12-5-6-14-9-16-12/h1-6,9,15H,7-8H2
InChIKeyMOSCCCZZORZCRI-UHFFFAOYSA-N
MW265.77 g/mol
LogP3.33
Rot. Bonds5

About 2-chloro-N-(2-pyrimidin-4-ylsulfanylethyl)aniline

2-chloro-N-(2-pyrimidin-4-ylsulfanylethyl)aniline (PubChem CID 63696087) has the molecular formula C12H12ClN3S and a molecular weight of 265.77 g/mol. Its IUPAC name is 2-chloro-N-(2-pyrimidin-4-ylsulfanylethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-(2-pyrimidin-4-ylsulfanylethyl)aniline
PubChem CID63696087
Molecular FormulaC12H12ClN3S
Molecular Weight265.77 g/mol
Exact Mass265.04
IUPAC Name2-chloro-N-(2-pyrimidin-4-ylsulfanylethyl)aniline
SMILESClc1ccccc1NCCSc1ccncn1
InChIInChI=1S/C12H12ClN3S/c13-10-3-1-2-4-11(10)15-7-8-17-12-5-6-14-9-16-12/h1-6,9,15H,7-8H2
InChIKeyMOSCCCZZORZCRI-UHFFFAOYSA-N
XLogP3.33
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.33
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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Related Compounds

2-chloro-N-(2-pyridin-4-ylethyl)aniline
CID 45156427
4-chloro-N-(2-pyridin-2-ylsulfanylethyl)aniline
CID 62577092
2-methyl-N-(2-pyridin-2-ylsulfanylethyl)aniline
CID 62578988
N-(2-chlorophenyl)pyrimidin-4-amine
CID 174441360
2-chloro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline
CID 62581388
N-ethyl-3-pyrimidin-4-ylsulfanylpropan-1-amine
CID 63698184
N-(dicyclopropylmethyl)-2-pyrimidin-4-ylsulfanylethanamine
CID 55225940
2-chloro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline
CID 114001041
4-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)cyclohexan-1-amine
CID 55225941
4-pyrimidin-4-ylsulfanylbutan-1-amine
CID 63698533
2-chloro-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline
CID 63516616
2-chloro-N-(4-methylsulfanylbutyl)aniline
CID 103087203

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-pyrimidin-4-ylsulfanylethyl)aniline?
The IUPAC name of 2-chloro-N-(2-pyrimidin-4-ylsulfanylethyl)aniline (CID 63696087) is 2-chloro-N-(2-pyrimidin-4-ylsulfanylethyl)aniline.
What is the SMILES notation for 2-chloro-N-(2-pyrimidin-4-ylsulfanylethyl)aniline?
The canonical SMILES for 2-chloro-N-(2-pyrimidin-4-ylsulfanylethyl)aniline is Clc1ccccc1NCCSc1ccncn1.
What is the InChIKey of 2-chloro-N-(2-pyrimidin-4-ylsulfanylethyl)aniline?
The InChIKey is MOSCCCZZORZCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S/c13-10-3-1-2-4-11(10)15-7-8-17-12-5-6-14-9-16-12/h1-6,9,15H,7-8H2.
What are the key properties of 2-chloro-N-(2-pyrimidin-4-ylsulfanylethyl)aniline?
2-chloro-N-(2-pyrimidin-4-ylsulfanylethyl)aniline has a molecular weight of 265.77 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-pyrimidin-4-ylsulfanylethyl)aniline is sourced from PubChem (CID 63696087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).