2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,4-difluoroaniline

C12H11F2N3S — CID 55085836

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,4-difluoroaniline
SMILESCc1cc(C)nc(Sc2c(N)ccc(F)c2F)n1
InChIInChI=1S/C12H11F2N3S/c1-6-5-7(2)17-12(16-6)18-11-9(15)4-3-8(13)10(11)14/h3-5H,15H2,1-2H3
InChIKeySZCHYFBSOODQLI-UHFFFAOYSA-N
MW267.30 g/mol
LogP3.11
Rot. Bonds2

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,4-difluoroaniline

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,4-difluoroaniline (PubChem CID 55085836) has the molecular formula C12H11F2N3S and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,4-difluoroaniline.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,4-difluoroaniline
PubChem CID55085836
Molecular FormulaC12H11F2N3S
Molecular Weight267.30 g/mol
Exact Mass267.06
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,4-difluoroaniline
SMILESCc1cc(C)nc(Sc2c(N)ccc(F)c2F)n1
InChIInChI=1S/C12H11F2N3S/c1-6-5-7(2)17-12(16-6)18-11-9(15)4-3-8(13)10(11)14/h3-5H,15H2,1-2H3
InChIKeySZCHYFBSOODQLI-UHFFFAOYSA-N
XLogP3.11
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 53.11
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-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,4-difluoroaniline?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,4-difluoroaniline (CID 55085836) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,4-difluoroaniline.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,4-difluoroaniline?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,4-difluoroaniline is Cc1cc(C)nc(Sc2c(N)ccc(F)c2F)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,4-difluoroaniline?
The InChIKey is SZCHYFBSOODQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3S/c1-6-5-7(2)17-12(16-6)18-11-9(15)4-3-8(13)10(11)14/h3-5H,15H2,1-2H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,4-difluoroaniline?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,4-difluoroaniline has a molecular weight of 267.30 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,4-difluoroaniline is sourced from PubChem (CID 55085836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).