2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,5-dimethoxyaniline

C14H17N3O2S — CID 83008590

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(Sc2nc(C)cc(C)n2)cc1OC
InChIInChI=1S/C14H17N3O2S/c1-8-5-9(2)17-14(16-8)20-13-7-12(19-4)11(18-3)6-10(13)15/h5-7H,15H2,1-4H3
InChIKeyOGMVEEKBJNXOQJ-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.84
Rot. Bonds4

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,5-dimethoxyaniline

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,5-dimethoxyaniline (PubChem CID 83008590) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,5-dimethoxyaniline.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,5-dimethoxyaniline
PubChem CID83008590
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(Sc2nc(C)cc(C)n2)cc1OC
InChIInChI=1S/C14H17N3O2S/c1-8-5-9(2)17-14(16-8)20-13-7-12(19-4)11(18-3)6-10(13)15/h5-7H,15H2,1-4H3
InChIKeyOGMVEEKBJNXOQJ-UHFFFAOYSA-N
XLogP2.84
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,5-dimethoxyaniline?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,5-dimethoxyaniline (CID 83008590) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,5-dimethoxyaniline.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,5-dimethoxyaniline?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,5-dimethoxyaniline is COc1cc(N)c(Sc2nc(C)cc(C)n2)cc1OC.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,5-dimethoxyaniline?
The InChIKey is OGMVEEKBJNXOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-8-5-9(2)17-14(16-8)20-13-7-12(19-4)11(18-3)6-10(13)15/h5-7H,15H2,1-4H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,5-dimethoxyaniline?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,5-dimethoxyaniline has a molecular weight of 291.38 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,5-dimethoxyaniline is sourced from PubChem (CID 83008590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).