4-chloro-6-methyl-2-[(2-methylsulfanylphenoxy)methyl]pyrimidine

C13H13ClN2OS — CID 80664493

IUPAC4-chloro-6-methyl-2-[(2-methylsulfanylphenoxy)methyl]pyrimidine
SMILESCSc1ccccc1OCc1nc(C)cc(Cl)n1
InChIInChI=1S/C13H13ClN2OS/c1-9-7-12(14)16-13(15-9)8-17-10-5-3-4-6-11(10)18-2/h3-7H,8H2,1-2H3
InChIKeySZHZQPGHIQZOOE-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.74
Rot. Bonds4

About 4-chloro-6-methyl-2-[(2-methylsulfanylphenoxy)methyl]pyrimidine

4-chloro-6-methyl-2-[(2-methylsulfanylphenoxy)methyl]pyrimidine (PubChem CID 80664493) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is 4-chloro-6-methyl-2-[(2-methylsulfanylphenoxy)methyl]pyrimidine.

Molecular Properties

Compound Name4-chloro-6-methyl-2-[(2-methylsulfanylphenoxy)methyl]pyrimidine
PubChem CID80664493
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name4-chloro-6-methyl-2-[(2-methylsulfanylphenoxy)methyl]pyrimidine
SMILESCSc1ccccc1OCc1nc(C)cc(Cl)n1
InChIInChI=1S/C13H13ClN2OS/c1-9-7-12(14)16-13(15-9)8-17-10-5-3-4-6-11(10)18-2/h3-7H,8H2,1-2H3
InChIKeySZHZQPGHIQZOOE-UHFFFAOYSA-N
XLogP3.74
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methyl-2-[(2-methylsulfanylphenoxy)methyl]pyrimidine?
The IUPAC name of 4-chloro-6-methyl-2-[(2-methylsulfanylphenoxy)methyl]pyrimidine (CID 80664493) is 4-chloro-6-methyl-2-[(2-methylsulfanylphenoxy)methyl]pyrimidine.
What is the SMILES notation for 4-chloro-6-methyl-2-[(2-methylsulfanylphenoxy)methyl]pyrimidine?
The canonical SMILES for 4-chloro-6-methyl-2-[(2-methylsulfanylphenoxy)methyl]pyrimidine is CSc1ccccc1OCc1nc(C)cc(Cl)n1.
What is the InChIKey of 4-chloro-6-methyl-2-[(2-methylsulfanylphenoxy)methyl]pyrimidine?
The InChIKey is SZHZQPGHIQZOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c1-9-7-12(14)16-13(15-9)8-17-10-5-3-4-6-11(10)18-2/h3-7H,8H2,1-2H3.
What are the key properties of 4-chloro-6-methyl-2-[(2-methylsulfanylphenoxy)methyl]pyrimidine?
4-chloro-6-methyl-2-[(2-methylsulfanylphenoxy)methyl]pyrimidine has a molecular weight of 280.78 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methyl-2-[(2-methylsulfanylphenoxy)methyl]pyrimidine is sourced from PubChem (CID 80664493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).