4-chloro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline

C12H12ClN3S — CID 79582518

IUPAC4-chloro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline
SMILESCc1cnc(SCc2cc(Cl)ccc2N)nc1
InChIInChI=1S/C12H12ClN3S/c1-8-5-15-12(16-6-8)17-7-9-4-10(13)2-3-11(9)14/h2-6H,7,14H2,1H3
InChIKeyBMYFTKSHIMBACT-UHFFFAOYSA-N
MW265.77 g/mol
LogP3.31
Rot. Bonds3

About 4-chloro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline

4-chloro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline (PubChem CID 79582518) has the molecular formula C12H12ClN3S and a molecular weight of 265.77 g/mol. Its IUPAC name is 4-chloro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline
PubChem CID79582518
Molecular FormulaC12H12ClN3S
Molecular Weight265.77 g/mol
Exact Mass265.04
IUPAC Name4-chloro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline
SMILESCc1cnc(SCc2cc(Cl)ccc2N)nc1
InChIInChI=1S/C12H12ClN3S/c1-8-5-15-12(16-6-8)17-7-9-4-10(13)2-3-11(9)14/h2-6H,7,14H2,1H3
InChIKeyBMYFTKSHIMBACT-UHFFFAOYSA-N
XLogP3.31
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.31
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 4-chloro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline?
The IUPAC name of 4-chloro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline (CID 79582518) is 4-chloro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline.
What is the SMILES notation for 4-chloro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline?
The canonical SMILES for 4-chloro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline is Cc1cnc(SCc2cc(Cl)ccc2N)nc1.
What is the InChIKey of 4-chloro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline?
The InChIKey is BMYFTKSHIMBACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S/c1-8-5-15-12(16-6-8)17-7-9-4-10(13)2-3-11(9)14/h2-6H,7,14H2,1H3.
What are the key properties of 4-chloro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline?
4-chloro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline has a molecular weight of 265.77 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 79582518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).