4-(6-methylsulfanylpyrimidin-4-yl)oxyaniline

C11H11N3OS — CID 67523901

IUPAC4-(6-methylsulfanylpyrimidin-4-yl)oxyaniline
SMILESCSc1cc(Oc2ccc(N)cc2)ncn1
InChIInChI=1S/C11H11N3OS/c1-16-11-6-10(13-7-14-11)15-9-4-2-8(12)3-5-9/h2-7H,12H2,1H3
InChIKeyAFFVTVWCXWYZMD-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.57
Rot. Bonds3

About 4-(6-methylsulfanylpyrimidin-4-yl)oxyaniline

4-(6-methylsulfanylpyrimidin-4-yl)oxyaniline (PubChem CID 67523901) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 4-(6-methylsulfanylpyrimidin-4-yl)oxyaniline.

Molecular Properties

Compound Name4-(6-methylsulfanylpyrimidin-4-yl)oxyaniline
PubChem CID67523901
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name4-(6-methylsulfanylpyrimidin-4-yl)oxyaniline
SMILESCSc1cc(Oc2ccc(N)cc2)ncn1
InChIInChI=1S/C11H11N3OS/c1-16-11-6-10(13-7-14-11)15-9-4-2-8(12)3-5-9/h2-7H,12H2,1H3
InChIKeyAFFVTVWCXWYZMD-UHFFFAOYSA-N
XLogP2.57
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methylsulfanylpyrimidin-4-yl)oxyaniline?
The IUPAC name of 4-(6-methylsulfanylpyrimidin-4-yl)oxyaniline (CID 67523901) is 4-(6-methylsulfanylpyrimidin-4-yl)oxyaniline.
What is the SMILES notation for 4-(6-methylsulfanylpyrimidin-4-yl)oxyaniline?
The canonical SMILES for 4-(6-methylsulfanylpyrimidin-4-yl)oxyaniline is CSc1cc(Oc2ccc(N)cc2)ncn1.
What is the InChIKey of 4-(6-methylsulfanylpyrimidin-4-yl)oxyaniline?
The InChIKey is AFFVTVWCXWYZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-16-11-6-10(13-7-14-11)15-9-4-2-8(12)3-5-9/h2-7H,12H2,1H3.
What are the key properties of 4-(6-methylsulfanylpyrimidin-4-yl)oxyaniline?
4-(6-methylsulfanylpyrimidin-4-yl)oxyaniline has a molecular weight of 233.30 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methylsulfanylpyrimidin-4-yl)oxyaniline is sourced from PubChem (CID 67523901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).