3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile

C18H12F3N5 — CID 112905475

IUPAC3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)c1
InChIInChI=1S/C18H12F3N5/c19-18(20,21)14-6-1-2-7-15(14)25-16-8-9-23-17(26-16)24-13-5-3-4-12(10-13)11-22/h1-10H,(H2,23,24,25,26)
InChIKeyPGLHHCFYBWWDGJ-UHFFFAOYSA-N
MW355.32 g/mol
LogP4.85
Rot. Bonds4

About 3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile

3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112905475) has the molecular formula C18H12F3N5 and a molecular weight of 355.32 g/mol. Its IUPAC name is 3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID112905475
Molecular FormulaC18H12F3N5
Molecular Weight355.32 g/mol
Exact Mass355.10
IUPAC Name3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)c1
InChIInChI=1S/C18H12F3N5/c19-18(20,21)14-6-1-2-7-15(14)25-16-8-9-23-17(26-16)24-13-5-3-4-12(10-13)11-22/h1-10H,(H2,23,24,25,26)
InChIKeyPGLHHCFYBWWDGJ-UHFFFAOYSA-N
XLogP4.85
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906784
2-N-(3-chlorophenyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112903722
3-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866576
N-[3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112905461
1-[3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905459
3-[[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112906041
2-N-(4-chlorophenyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112903814
3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112904486
2-N-(4-methoxyphenyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112904768
4-N-(3,4-dimethylphenyl)-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112902557
4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112904127
2-[[4-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112906595

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile (CID 112905475) is 3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile is N#Cc1cccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)c1.
What is the InChIKey of 3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is PGLHHCFYBWWDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5/c19-18(20,21)14-6-1-2-7-15(14)25-16-8-9-23-17(26-16)24-13-5-3-4-12(10-13)11-22/h1-10H,(H2,23,24,25,26).
What are the key properties of 3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile?
3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 355.32 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112905475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).