6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-amine

C12H13N3OS — CID 80862473

IUPAC6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(N)cc(Oc2ccc(C)cc2)n1
InChIInChI=1S/C12H13N3OS/c1-8-3-5-9(6-4-8)16-11-7-10(13)14-12(15-11)17-2/h3-7H,1-2H3,(H2,13,14,15)
InChIKeyVONYDVJLSIWIBY-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.88
Rot. Bonds3

About 6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-amine

6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-amine (PubChem CID 80862473) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-amine
PubChem CID80862473
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(N)cc(Oc2ccc(C)cc2)n1
InChIInChI=1S/C12H13N3OS/c1-8-3-5-9(6-4-8)16-11-7-10(13)14-12(15-11)17-2/h3-7H,1-2H3,(H2,13,14,15)
InChIKeyVONYDVJLSIWIBY-UHFFFAOYSA-N
XLogP2.88
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-amine (CID 80862473) is 6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-amine is CSc1nc(N)cc(Oc2ccc(C)cc2)n1.
What is the InChIKey of 6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is VONYDVJLSIWIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8-3-5-9(6-4-8)16-11-7-10(13)14-12(15-11)17-2/h3-7H,1-2H3,(H2,13,14,15).
What are the key properties of 6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-amine?
6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 247.32 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 80862473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).