2,4-difluoro-6-(5-methylpyrimidin-2-yl)sulfanylaniline

C11H9F2N3S — CID 115507622

IUPAC2,4-difluoro-6-(5-methylpyrimidin-2-yl)sulfanylaniline
SMILESCc1cnc(Sc2cc(F)cc(F)c2N)nc1
InChIInChI=1S/C11H9F2N3S/c1-6-4-15-11(16-5-6)17-9-3-7(12)2-8(13)10(9)14/h2-5H,14H2,1H3
InChIKeyBVDZGBZFGGJDDU-UHFFFAOYSA-N
MW253.28 g/mol
LogP2.80
Rot. Bonds2

About 2,4-difluoro-6-(5-methylpyrimidin-2-yl)sulfanylaniline

2,4-difluoro-6-(5-methylpyrimidin-2-yl)sulfanylaniline (PubChem CID 115507622) has the molecular formula C11H9F2N3S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2,4-difluoro-6-(5-methylpyrimidin-2-yl)sulfanylaniline.

Molecular Properties

Compound Name2,4-difluoro-6-(5-methylpyrimidin-2-yl)sulfanylaniline
PubChem CID115507622
Molecular FormulaC11H9F2N3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name2,4-difluoro-6-(5-methylpyrimidin-2-yl)sulfanylaniline
SMILESCc1cnc(Sc2cc(F)cc(F)c2N)nc1
InChIInChI=1S/C11H9F2N3S/c1-6-4-15-11(16-5-6)17-9-3-7(12)2-8(13)10(9)14/h2-5H,14H2,1H3
InChIKeyBVDZGBZFGGJDDU-UHFFFAOYSA-N
XLogP2.80
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-difluoro-6-(5-methylpyrimidin-2-yl)sulfanylaniline?
The IUPAC name of 2,4-difluoro-6-(5-methylpyrimidin-2-yl)sulfanylaniline (CID 115507622) is 2,4-difluoro-6-(5-methylpyrimidin-2-yl)sulfanylaniline.
What is the SMILES notation for 2,4-difluoro-6-(5-methylpyrimidin-2-yl)sulfanylaniline?
The canonical SMILES for 2,4-difluoro-6-(5-methylpyrimidin-2-yl)sulfanylaniline is Cc1cnc(Sc2cc(F)cc(F)c2N)nc1.
What is the InChIKey of 2,4-difluoro-6-(5-methylpyrimidin-2-yl)sulfanylaniline?
The InChIKey is BVDZGBZFGGJDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3S/c1-6-4-15-11(16-5-6)17-9-3-7(12)2-8(13)10(9)14/h2-5H,14H2,1H3.
What are the key properties of 2,4-difluoro-6-(5-methylpyrimidin-2-yl)sulfanylaniline?
2,4-difluoro-6-(5-methylpyrimidin-2-yl)sulfanylaniline has a molecular weight of 253.28 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-6-(5-methylpyrimidin-2-yl)sulfanylaniline is sourced from PubChem (CID 115507622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).