N-(4-fluorophenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine

C17H11F4N3S — CID 122206373

IUPACN-(4-fluorophenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFc1ccc(Nc2ncc(C(F)(F)F)c(Sc3ccccc3)n2)cc1
InChIInChI=1S/C17H11F4N3S/c18-11-6-8-12(9-7-11)23-16-22-10-14(17(19,20)21)15(24-16)25-13-4-2-1-3-5-13/h1-10H,(H,22,23,24)
InChIKeyWCRJUPVJELAXKM-UHFFFAOYSA-N
MW365.36 g/mol
LogP5.53
Rot. Bonds4

About N-(4-fluorophenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine

N-(4-fluorophenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 122206373) has the molecular formula C17H11F4N3S and a molecular weight of 365.36 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID122206373
Molecular FormulaC17H11F4N3S
Molecular Weight365.36 g/mol
Exact Mass365.06
IUPAC NameN-(4-fluorophenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFc1ccc(Nc2ncc(C(F)(F)F)c(Sc3ccccc3)n2)cc1
InChIInChI=1S/C17H11F4N3S/c18-11-6-8-12(9-7-11)23-16-22-10-14(17(19,20)21)15(24-16)25-13-4-2-1-3-5-13/h1-10H,(H,22,23,24)
InChIKeyWCRJUPVJELAXKM-UHFFFAOYSA-N
XLogP5.53
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.36
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Phenylsulfanyl)-2-(2-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 1473292
2-(2-Pyridinyl)-4-(trifluoromethyl)-6-{[3-(trifluoromethyl)phenyl]sulfanyl}pyrimidine
CID 3740868
4-[(4-Cyclohexylsulfanylpyrimidin-2-yl)amino]benzonitrile
CID 54764930
4-[(4-Cyclohexylsulfanyl-5-methyl-pyrimidin-2-yl)amino]benzonitrile
CID 57399278
4-(3,4-Difluorophenylthio)-2-(pyridin-2-yl)pyrimidine
CID 11370077
1-Phenyl-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]urea
CID 2809230
N-[3-(trifluoromethyl)phenyl]-5H-thiochromeno[4,3-d]pyrimidin-2-amine
CID 145984596
N-(3-fluorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine
CID 145986158
N-[3-(4-methylsulfanylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 129010745
N-[3-(3-methylsulfanylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 129010754
4-((5-Bromopyrimidin-2-yl)thio)aniline
CID 2761043
2-{[4-(Trifluoromethyl)pyrimidin-2-YL]thio}aniline
CID 2809226

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(4-fluorophenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine (CID 122206373) is N-(4-fluorophenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-fluorophenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(4-fluorophenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine is Fc1ccc(Nc2ncc(C(F)(F)F)c(Sc3ccccc3)n2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is WCRJUPVJELAXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N3S/c18-11-6-8-12(9-7-11)23-16-22-10-14(17(19,20)21)15(24-16)25-13-4-2-1-3-5-13/h1-10H,(H,22,23,24).
What are the key properties of N-(4-fluorophenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine?
N-(4-fluorophenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 365.36 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 122206373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).