5-chloro-2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]aniline

C12H11Cl2N3S — CID 80664869

IUPAC5-chloro-2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]aniline
SMILESCc1cc(Cl)nc(CSc2ccc(Cl)cc2N)n1
InChIInChI=1S/C12H11Cl2N3S/c1-7-4-11(14)17-12(16-7)6-18-10-3-2-8(13)5-9(10)15/h2-5H,6,15H2,1H3
InChIKeyDYMIAANXYKGJGA-UHFFFAOYSA-N
MW300.21 g/mol
LogP3.97
Rot. Bonds3

About 5-chloro-2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]aniline

5-chloro-2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]aniline (PubChem CID 80664869) has the molecular formula C12H11Cl2N3S and a molecular weight of 300.21 g/mol. Its IUPAC name is 5-chloro-2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]aniline
PubChem CID80664869
Molecular FormulaC12H11Cl2N3S
Molecular Weight300.21 g/mol
Exact Mass299.01
IUPAC Name5-chloro-2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]aniline
SMILESCc1cc(Cl)nc(CSc2ccc(Cl)cc2N)n1
InChIInChI=1S/C12H11Cl2N3S/c1-7-4-11(14)17-12(16-7)6-18-10-3-2-8(13)5-9(10)15/h2-5H,6,15H2,1H3
InChIKeyDYMIAANXYKGJGA-UHFFFAOYSA-N
XLogP3.97
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 53.97
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 5-chloro-2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]aniline?
The IUPAC name of 5-chloro-2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]aniline (CID 80664869) is 5-chloro-2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 5-chloro-2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 5-chloro-2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]aniline is Cc1cc(Cl)nc(CSc2ccc(Cl)cc2N)n1.
What is the InChIKey of 5-chloro-2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]aniline?
The InChIKey is DYMIAANXYKGJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3S/c1-7-4-11(14)17-12(16-7)6-18-10-3-2-8(13)5-9(10)15/h2-5H,6,15H2,1H3.
What are the key properties of 5-chloro-2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]aniline?
5-chloro-2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]aniline has a molecular weight of 300.21 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 80664869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).