2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-propan-2-yloxyaniline

C15H18FN3OS — CID 63595986

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-propan-2-yloxyaniline
SMILESCc1cc(C)nc(Sc2cc(OC(C)C)c(F)cc2N)n1
InChIInChI=1S/C15H18FN3OS/c1-8(2)20-13-7-14(12(17)6-11(13)16)21-15-18-9(3)5-10(4)19-15/h5-8H,17H2,1-4H3
InChIKeyZMZAPEFTIMLRBR-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.75
Rot. Bonds4

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-propan-2-yloxyaniline

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-propan-2-yloxyaniline (PubChem CID 63595986) has the molecular formula C15H18FN3OS and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-propan-2-yloxyaniline
PubChem CID63595986
Molecular FormulaC15H18FN3OS
Molecular Weight307.39 g/mol
Exact Mass307.12
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-propan-2-yloxyaniline
SMILESCc1cc(C)nc(Sc2cc(OC(C)C)c(F)cc2N)n1
InChIInChI=1S/C15H18FN3OS/c1-8(2)20-13-7-14(12(17)6-11(13)16)21-15-18-9(3)5-10(4)19-15/h5-8H,17H2,1-4H3
InChIKeyZMZAPEFTIMLRBR-UHFFFAOYSA-N
XLogP3.75
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.75
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-5-fluoro-4-propan-2-yloxyaniline?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-propan-2-yloxyaniline (CID 63595986) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-propan-2-yloxyaniline.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-propan-2-yloxyaniline?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-propan-2-yloxyaniline is Cc1cc(C)nc(Sc2cc(OC(C)C)c(F)cc2N)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-propan-2-yloxyaniline?
The InChIKey is ZMZAPEFTIMLRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3OS/c1-8(2)20-13-7-14(12(17)6-11(13)16)21-15-18-9(3)5-10(4)19-15/h5-8H,17H2,1-4H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-propan-2-yloxyaniline?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-propan-2-yloxyaniline has a molecular weight of 307.39 g/mol, XLogP of 3.75, 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-5-fluoro-4-propan-2-yloxyaniline is sourced from PubChem (CID 63595986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).