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

C15H18FN3OS — CID 63595812

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-propoxyaniline
SMILESCCCOc1cc(Sc2nc(C)cc(C)n2)c(N)cc1F
InChIInChI=1S/C15H18FN3OS/c1-4-5-20-13-8-14(12(17)7-11(13)16)21-15-18-9(2)6-10(3)19-15/h6-8H,4-5,17H2,1-3H3
InChIKeyUBQGQILDQSANHT-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.75
Rot. Bonds5

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

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-propoxyaniline (PubChem CID 63595812) 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-propoxyaniline.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-propoxyaniline
PubChem CID63595812
Molecular FormulaC15H18FN3OS
Molecular Weight307.39 g/mol
Exact Mass307.12
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-propoxyaniline
SMILESCCCOc1cc(Sc2nc(C)cc(C)n2)c(N)cc1F
InChIInChI=1S/C15H18FN3OS/c1-4-5-20-13-8-14(12(17)7-11(13)16)21-15-18-9(2)6-10(3)19-15/h6-8H,4-5,17H2,1-3H3
InChIKeyUBQGQILDQSANHT-UHFFFAOYSA-N
XLogP3.75
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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-propoxyaniline?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-propoxyaniline (CID 63595812) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-propoxyaniline.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-propoxyaniline?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-propoxyaniline is CCCOc1cc(Sc2nc(C)cc(C)n2)c(N)cc1F.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-propoxyaniline?
The InChIKey is UBQGQILDQSANHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3OS/c1-4-5-20-13-8-14(12(17)7-11(13)16)21-15-18-9(2)6-10(3)19-15/h6-8H,4-5,17H2,1-3H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-propoxyaniline?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-propoxyaniline has a molecular weight of 307.39 g/mol, XLogP of 3.75, 5 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-propoxyaniline is sourced from PubChem (CID 63595812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).