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

C18H11ClF3N5 — CID 112906595

IUPAC2-[[4-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nccc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C18H11ClF3N5/c19-14-6-5-12(9-13(14)18(20,21)22)25-16-7-8-24-17(27-16)26-15-4-2-1-3-11(15)10-23/h1-9H,(H2,24,25,26,27)
InChIKeyFDPFPSVECNKKND-UHFFFAOYSA-N
MW389.77 g/mol
LogP5.51
Rot. Bonds4

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

2-[[4-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112906595) has the molecular formula C18H11ClF3N5 and a molecular weight of 389.77 g/mol. Its IUPAC name is 2-[[4-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[4-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID112906595
Molecular FormulaC18H11ClF3N5
Molecular Weight389.77 g/mol
Exact Mass389.07
IUPAC Name2-[[4-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nccc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C18H11ClF3N5/c19-14-6-5-12(9-13(14)18(20,21)22)25-16-7-8-24-17(27-16)26-15-4-2-1-3-11(15)10-23/h1-9H,(H2,24,25,26,27)
InChIKeyFDPFPSVECNKKND-UHFFFAOYSA-N
XLogP5.51
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.77
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(3,4-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906644
4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112904127
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904656
2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906784
3-[[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112906041
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893647
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893269
4-N-(3,4-dimethylphenyl)-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112902557
2-[[2-(2-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112901878
3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112905475
4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride
CID 71499634
2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112906449

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 2-[[4-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile (CID 112906595) is 2-[[4-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[4-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-[[4-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccccc1Nc1nccc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[[4-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is FDPFPSVECNKKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N5/c19-14-6-5-12(9-13(14)18(20,21)22)25-16-7-8-24-17(27-16)26-15-4-2-1-3-11(15)10-23/h1-9H,(H2,24,25,26,27).
What are the key properties of 2-[[4-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile?
2-[[4-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 389.77 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112906595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).