3-[[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile

C18H11ClF3N5 — CID 112906041

IUPAC3-[[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2ccnc(Nc3cc(C(F)(F)F)ccc3Cl)n2)c1
InChIInChI=1S/C18H11ClF3N5/c19-14-5-4-12(18(20,21)22)9-15(14)26-17-24-7-6-16(27-17)25-13-3-1-2-11(8-13)10-23/h1-9H,(H2,24,25,26,27)
InChIKeySICLEZGQTXIYPM-UHFFFAOYSA-N
MW389.77 g/mol
LogP5.51
Rot. Bonds4

About 3-[[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile

3-[[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112906041) has the molecular formula C18H11ClF3N5 and a molecular weight of 389.77 g/mol. Its IUPAC name is 3-[[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile
PubChem CID112906041
Molecular FormulaC18H11ClF3N5
Molecular Weight389.77 g/mol
Exact Mass389.07
IUPAC Name3-[[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2ccnc(Nc3cc(C(F)(F)F)ccc3Cl)n2)c1
InChIInChI=1S/C18H11ClF3N5/c19-14-5-4-12(18(20,21)22)9-15(14)26-17-24-7-6-16(27-17)25-13-3-1-2-11(8-13)10-23/h1-9H,(H2,24,25,26,27)
InChIKeySICLEZGQTXIYPM-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

3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112905475
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydrazinylpyrimidin-4-amine
CID 80926807
3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112904486
2-[[4-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112906595
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80738081
2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906784
4-N-butyl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112882941
2-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-pentylpyrimidine-2,4-diamine
CID 112900400
4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906722
2-[[4-(3,4-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906644
4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906674
2-hydrazinyl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 80927624

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile (CID 112906041) is 3-[[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile is N#Cc1cccc(Nc2ccnc(Nc3cc(C(F)(F)F)ccc3Cl)n2)c1.
What is the InChIKey of 3-[[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is SICLEZGQTXIYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N5/c19-14-5-4-12(18(20,21)22)9-15(14)26-17-24-7-6-16(27-17)25-13-3-1-2-11(8-13)10-23/h1-9H,(H2,24,25,26,27).
What are the key properties of 3-[[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile?
3-[[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-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 3-[[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112906041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).