6-(3,4-dimethylphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine

C13H12F3N3S — CID 106774896

IUPAC6-(3,4-dimethylphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCc1ccc(Sc2cc(N)nc(C(F)(F)F)n2)cc1C
InChIInChI=1S/C13H12F3N3S/c1-7-3-4-9(5-8(7)2)20-11-6-10(17)18-12(19-11)13(14,15)16/h3-6H,1-2H3,(H2,17,18,19)
InChIKeyKBKIFHFTPFPXKF-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.85
Rot. Bonds2

About 6-(3,4-dimethylphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine

6-(3,4-dimethylphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 106774896) has the molecular formula C13H12F3N3S and a molecular weight of 299.32 g/mol. Its IUPAC name is 6-(3,4-dimethylphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,4-dimethylphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID106774896
Molecular FormulaC13H12F3N3S
Molecular Weight299.32 g/mol
Exact Mass299.07
IUPAC Name6-(3,4-dimethylphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCc1ccc(Sc2cc(N)nc(C(F)(F)F)n2)cc1C
InChIInChI=1S/C13H12F3N3S/c1-7-3-4-9(5-8(7)2)20-11-6-10(17)18-12(19-11)13(14,15)16/h3-6H,1-2H3,(H2,17,18,19)
InChIKeyKBKIFHFTPFPXKF-UHFFFAOYSA-N
XLogP3.85
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106775121
2-tert-butyl-6-(3,4-dichlorophenyl)sulfanylpyrimidin-4-amine
CID 80965067
6-(3-methylbutan-2-ylsulfanyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 107765563
6-(1H-indol-2-ylsulfanyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106775261
4-(3,4-dimethylphenyl)sulfanyl-3-fluoroaniline
CID 28972791
4-(3,4-dimethylphenyl)sulfanyl-6-(trifluoromethyl)pyridin-3-amine
CID 106748723
4-chloro-6-(3-methylphenyl)sulfanyl-2-(trifluoromethyl)pyrimidine
CID 106768687
4-chloro-6-(3,4-difluorophenyl)sulfanyl-2-(trifluoromethyl)pyrimidine
CID 106768610
6-(3-fluoro-4-methylphenoxy)-2-(trifluoromethyl)pyrimidin-4-amine
CID 107171778
6-(3,4-dimethylphenyl)sulfanyl-2-methoxypyridin-3-amine
CID 43262776
6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106775157
[2-(3,4-dimethylphenyl)sulfanyl-6-(trifluoromethyl)-3-pyridinyl]methanamine
CID 79875695

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-(3,4-dimethylphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine (CID 106774896) is 6-(3,4-dimethylphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(3,4-dimethylphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-(3,4-dimethylphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine is Cc1ccc(Sc2cc(N)nc(C(F)(F)F)n2)cc1C.
What is the InChIKey of 6-(3,4-dimethylphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is KBKIFHFTPFPXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3S/c1-7-3-4-9(5-8(7)2)20-11-6-10(17)18-12(19-11)13(14,15)16/h3-6H,1-2H3,(H2,17,18,19).
What are the key properties of 6-(3,4-dimethylphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine?
6-(3,4-dimethylphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 299.32 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 106774896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).