2-(pyrimidin-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline

C12H10F3N3S — CID 55108394

IUPAC2-(pyrimidin-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SCc1ncccn1
InChIInChI=1S/C12H10F3N3S/c13-12(14,15)8-2-3-10(9(16)6-8)19-7-11-17-4-1-5-18-11/h1-6H,7,16H2
InChIKeyMYDDUGFIXDTKFV-UHFFFAOYSA-N
MW285.29 g/mol
LogP3.37
Rot. Bonds3

About 2-(pyrimidin-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline

2-(pyrimidin-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline (PubChem CID 55108394) has the molecular formula C12H10F3N3S and a molecular weight of 285.29 g/mol. Its IUPAC name is 2-(pyrimidin-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(pyrimidin-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
PubChem CID55108394
Molecular FormulaC12H10F3N3S
Molecular Weight285.29 g/mol
Exact Mass285.05
IUPAC Name2-(pyrimidin-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SCc1ncccn1
InChIInChI=1S/C12H10F3N3S/c13-12(14,15)8-2-3-10(9(16)6-8)19-7-11-17-4-1-5-18-11/h1-6H,7,16H2
InChIKeyMYDDUGFIXDTKFV-UHFFFAOYSA-N
XLogP3.37
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylphenyl)-4-thiophen-2-ylpyrimidin-2-amine
CID 14347006
2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768812
2-Phenyl-4-(2-propen-1-ylthio)-pyrimidine
CID 96753
(2Z)-2-(2-chloropyrimidin-4-yl)-2-[5-(trifluoromethyl)-3H-1,3-benzothiazol-2-ylidene]acetonitrile
CID 11268256
2,4-Dimethyl-5-[(4-methylbenzyl)thio]pyrimidine
CID 2745263
4-Methyl-5-[(4-methylphenyl)sulfanyl]-2-pyrimidinamine
CID 1475322
N-(3-methylphenyl)-4-thiophen-3-ylpyrimidin-2-amine
CID 14347013
N-[3-(4-methylsulfonylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 129010748
4-[(4-Methylsulfanylphenyl)methyl]pyrimidine
CID 46907061
N-[3-(trifluoromethyl)phenyl]-5H-thiochromeno[4,3-d]pyrimidin-2-amine
CID 145984596
N-[3-(4-methylsulfanylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 129010745
N-[3-(3-methylsulfanylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 129010754

Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidin-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(pyrimidin-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline (CID 55108394) is 2-(pyrimidin-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(pyrimidin-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(pyrimidin-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1SCc1ncccn1.
What is the InChIKey of 2-(pyrimidin-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline?
The InChIKey is MYDDUGFIXDTKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3S/c13-12(14,15)8-2-3-10(9(16)6-8)19-7-11-17-4-1-5-18-11/h1-6H,7,16H2.
What are the key properties of 2-(pyrimidin-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline?
2-(pyrimidin-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline has a molecular weight of 285.29 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrimidin-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 55108394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).