3-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile

C18H12F3N5 — CID 112866576

IUPAC3-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(Nc3ccccc3C(F)(F)F)ncn2)c1
InChIInChI=1S/C18H12F3N5/c19-18(20,21)14-6-1-2-7-15(14)26-17-9-16(23-11-24-17)25-13-5-3-4-12(8-13)10-22/h1-9,11H,(H2,23,24,25,26)
InChIKeyQNDSAYFTILIHJC-UHFFFAOYSA-N
MW355.32 g/mol
LogP4.85
Rot. Bonds4

About 3-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile

3-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112866576) has the molecular formula C18H12F3N5 and a molecular weight of 355.32 g/mol. Its IUPAC name is 3-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile
PubChem CID112866576
Molecular FormulaC18H12F3N5
Molecular Weight355.32 g/mol
Exact Mass355.10
IUPAC Name3-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(Nc3ccccc3C(F)(F)F)ncn2)c1
InChIInChI=1S/C18H12F3N5/c19-18(20,21)14-6-1-2-7-15(14)26-17-9-16(23-11-24-17)25-13-5-3-4-12(8-13)10-22/h1-9,11H,(H2,23,24,25,26)
InChIKeyQNDSAYFTILIHJC-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

3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112905475
3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile
CID 112864808
6-N-methyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 80763069
6-hydrazinyl-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 80927860
3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112859405
3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112867017
4-N-quinolin-8-yl-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112866573
3-[[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866899
1-[4-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866563
6-N-(3-fluorophenyl)-2-methyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112878677
6-N-propyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 80736803
1-(3-cyanoanilino)-3-[2-(trifluoromethyl)phenyl]urea
CID 60609345

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile (CID 112866576) is 3-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile is N#Cc1cccc(Nc2cc(Nc3ccccc3C(F)(F)F)ncn2)c1.
What is the InChIKey of 3-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is QNDSAYFTILIHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5/c19-18(20,21)14-6-1-2-7-15(14)26-17-9-16(23-11-24-17)25-13-5-3-4-12(8-13)10-22/h1-9,11H,(H2,23,24,25,26).
What are the key properties of 3-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile?
3-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-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-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112866576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).