2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-ethoxy-5-fluoroaniline

C14H16FN3OS — CID 63591835

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-ethoxy-5-fluoroaniline
SMILESCCOc1cc(Sc2nc(C)cc(C)n2)c(N)cc1F
InChIInChI=1S/C14H16FN3OS/c1-4-19-12-7-13(11(16)6-10(12)15)20-14-17-8(2)5-9(3)18-14/h5-7H,4,16H2,1-3H3
InChIKeyLCVBJAVHMOIWIZ-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.36
Rot. Bonds4

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

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-ethoxy-5-fluoroaniline (PubChem CID 63591835) has the molecular formula C14H16FN3OS and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-ethoxy-5-fluoroaniline.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-ethoxy-5-fluoroaniline
PubChem CID63591835
Molecular FormulaC14H16FN3OS
Molecular Weight293.37 g/mol
Exact Mass293.10
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-ethoxy-5-fluoroaniline
SMILESCCOc1cc(Sc2nc(C)cc(C)n2)c(N)cc1F
InChIInChI=1S/C14H16FN3OS/c1-4-19-12-7-13(11(16)6-10(12)15)20-14-17-8(2)5-9(3)18-14/h5-7H,4,16H2,1-3H3
InChIKeyLCVBJAVHMOIWIZ-UHFFFAOYSA-N
XLogP3.36
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.36
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 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-ethoxy-5-fluoroaniline?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-ethoxy-5-fluoroaniline (CID 63591835) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-ethoxy-5-fluoroaniline.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-ethoxy-5-fluoroaniline?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-ethoxy-5-fluoroaniline is CCOc1cc(Sc2nc(C)cc(C)n2)c(N)cc1F.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-ethoxy-5-fluoroaniline?
The InChIKey is LCVBJAVHMOIWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3OS/c1-4-19-12-7-13(11(16)6-10(12)15)20-14-17-8(2)5-9(3)18-14/h5-7H,4,16H2,1-3H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-ethoxy-5-fluoroaniline?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-ethoxy-5-fluoroaniline has a molecular weight of 293.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-ethoxy-5-fluoroaniline is sourced from PubChem (CID 63591835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).