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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Related Compounds

CID 1157986
CID 1157986
CID 2869866
CID 2869866
CID 46530609
CID 46530609
CID 55217237
CID 55217237
CID 55217431
CID 55217431
CID 63591835
CID 63591835
CID 63592655
CID 63592655
CID 63592656
CID 63592656
CID 63595811
CID 63595811
CID 63595812
CID 63595812
CID 63595986
CID 63595986
CID 65038499
CID 65038499

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).