4-(4,6-dimethylpyrimidin-2-yl)sulfanylaniline

C12H13N3S — CID 2737477

IUPAC4-(4,6-dimethylpyrimidin-2-yl)sulfanylaniline
SMILESCc1cc(C)nc(Sc2ccc(N)cc2)n1
InChIInChI=1S/C12H13N3S/c1-8-7-9(2)15-12(14-8)16-11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3
InChIKeyFPLNYQRUEFPJPX-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.83
Rot. Bonds2

About 4-(4,6-dimethylpyrimidin-2-yl)sulfanylaniline

4-(4,6-dimethylpyrimidin-2-yl)sulfanylaniline (PubChem CID 2737477) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 4-(4,6-dimethylpyrimidin-2-yl)sulfanylaniline.

Molecular Properties

Compound Name4-(4,6-dimethylpyrimidin-2-yl)sulfanylaniline
PubChem CID2737477
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name4-(4,6-dimethylpyrimidin-2-yl)sulfanylaniline
SMILESCc1cc(C)nc(Sc2ccc(N)cc2)n1
InChIInChI=1S/C12H13N3S/c1-8-7-9(2)15-12(14-8)16-11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3
InChIKeyFPLNYQRUEFPJPX-UHFFFAOYSA-N
XLogP2.83
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.83
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 4-(4,6-dimethylpyrimidin-2-yl)sulfanylaniline?
The IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)sulfanylaniline (CID 2737477) is 4-(4,6-dimethylpyrimidin-2-yl)sulfanylaniline.
What is the SMILES notation for 4-(4,6-dimethylpyrimidin-2-yl)sulfanylaniline?
The canonical SMILES for 4-(4,6-dimethylpyrimidin-2-yl)sulfanylaniline is Cc1cc(C)nc(Sc2ccc(N)cc2)n1.
What is the InChIKey of 4-(4,6-dimethylpyrimidin-2-yl)sulfanylaniline?
The InChIKey is FPLNYQRUEFPJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-8-7-9(2)15-12(14-8)16-11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3.
What are the key properties of 4-(4,6-dimethylpyrimidin-2-yl)sulfanylaniline?
4-(4,6-dimethylpyrimidin-2-yl)sulfanylaniline has a molecular weight of 231.32 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethylpyrimidin-2-yl)sulfanylaniline is sourced from PubChem (CID 2737477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).