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

C13H14ClN3S — CID 80663090

IUPAC2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-6-methylaniline
SMILESCc1cc(Cl)nc(CSc2cccc(C)c2N)n1
InChIInChI=1S/C13H14ClN3S/c1-8-4-3-5-10(13(8)15)18-7-12-16-9(2)6-11(14)17-12/h3-6H,7,15H2,1-2H3
InChIKeyVDHNZZHHENDYOB-UHFFFAOYSA-N
MW279.80 g/mol
LogP3.62
Rot. Bonds3

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

2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-6-methylaniline (PubChem CID 80663090) has the molecular formula C13H14ClN3S and a molecular weight of 279.80 g/mol. Its IUPAC name is 2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-6-methylaniline.

Molecular Properties

Compound Name2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-6-methylaniline
PubChem CID80663090
Molecular FormulaC13H14ClN3S
Molecular Weight279.80 g/mol
Exact Mass279.06
IUPAC Name2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-6-methylaniline
SMILESCc1cc(Cl)nc(CSc2cccc(C)c2N)n1
InChIInChI=1S/C13H14ClN3S/c1-8-4-3-5-10(13(8)15)18-7-12-16-9(2)6-11(14)17-12/h3-6H,7,15H2,1-2H3
InChIKeyVDHNZZHHENDYOB-UHFFFAOYSA-N
XLogP3.62
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.80
LogP ≤ 53.62
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-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-6-methylaniline?
The IUPAC name of 2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-6-methylaniline (CID 80663090) is 2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-6-methylaniline.
What is the SMILES notation for 2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-6-methylaniline?
The canonical SMILES for 2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-6-methylaniline is Cc1cc(Cl)nc(CSc2cccc(C)c2N)n1.
What is the InChIKey of 2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-6-methylaniline?
The InChIKey is VDHNZZHHENDYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3S/c1-8-4-3-5-10(13(8)15)18-7-12-16-9(2)6-11(14)17-12/h3-6H,7,15H2,1-2H3.
What are the key properties of 2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-6-methylaniline?
2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-6-methylaniline has a molecular weight of 279.80 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-6-methylaniline is sourced from PubChem (CID 80663090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).