4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-propoxyaniline

C15H19N3OS — CID 63677618

IUPAC4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-propoxyaniline
SMILESCCCOc1cc(Sc2nc(C)cc(C)n2)ccc1N
InChIInChI=1S/C15H19N3OS/c1-4-7-19-14-9-12(5-6-13(14)16)20-15-17-10(2)8-11(3)18-15/h5-6,8-9H,4,7,16H2,1-3H3
InChIKeyNYFKDCRLLCKGDH-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.62
Rot. Bonds5

About 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-propoxyaniline

4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-propoxyaniline (PubChem CID 63677618) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-propoxyaniline.

Molecular Properties

Compound Name4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-propoxyaniline
PubChem CID63677618
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-propoxyaniline
SMILESCCCOc1cc(Sc2nc(C)cc(C)n2)ccc1N
InChIInChI=1S/C15H19N3OS/c1-4-7-19-14-9-12(5-6-13(14)16)20-15-17-10(2)8-11(3)18-15/h5-6,8-9H,4,7,16H2,1-3H3
InChIKeyNYFKDCRLLCKGDH-UHFFFAOYSA-N
XLogP3.62
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)sulfanyl-2-propoxyaniline?
The IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-propoxyaniline (CID 63677618) is 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-propoxyaniline.
What is the SMILES notation for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-propoxyaniline?
The canonical SMILES for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-propoxyaniline is CCCOc1cc(Sc2nc(C)cc(C)n2)ccc1N.
What is the InChIKey of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-propoxyaniline?
The InChIKey is NYFKDCRLLCKGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-4-7-19-14-9-12(5-6-13(14)16)20-15-17-10(2)8-11(3)18-15/h5-6,8-9H,4,7,16H2,1-3H3.
What are the key properties of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-propoxyaniline?
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-propoxyaniline has a molecular weight of 289.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-propoxyaniline is sourced from PubChem (CID 63677618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).