3-[[4-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile

C20H16F3N5O — CID 44530268

IUPAC3-[[4-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nccc(NCC(O)c3ccccc3C(F)(F)F)n2)c1
InChIInChI=1S/C20H16F3N5O/c21-20(22,23)16-7-2-1-6-15(16)17(29)12-26-18-8-9-25-19(28-18)27-14-5-3-4-13(10-14)11-24/h1-10,17,29H,12H2,(H2,25,26,27,28)
InChIKeyIGQNYMBLBRJVEY-UHFFFAOYSA-N
MW399.38 g/mol
LogP4.26
Rot. Bonds6

About 3-[[4-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile

3-[[4-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 44530268) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 3-[[4-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID44530268
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name3-[[4-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nccc(NCC(O)c3ccccc3C(F)(F)F)n2)c1
InChIInChI=1S/C20H16F3N5O/c21-20(22,23)16-7-2-1-6-15(16)17(29)12-26-18-8-9-25-19(28-18)27-14-5-3-4-13(10-14)11-24/h1-10,17,29H,12H2,(H2,25,26,27,28)
InChIKeyIGQNYMBLBRJVEY-UHFFFAOYSA-N
XLogP4.26
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile (CID 44530268) is 3-[[4-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile is N#Cc1cccc(Nc2nccc(NCC(O)c3ccccc3C(F)(F)F)n2)c1.
What is the InChIKey of 3-[[4-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is IGQNYMBLBRJVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c21-20(22,23)16-7-2-1-6-15(16)17(29)12-26-18-8-9-25-19(28-18)27-14-5-3-4-13(10-14)11-24/h1-10,17,29H,12H2,(H2,25,26,27,28).
What are the key properties of 3-[[4-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile?
3-[[4-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 399.38 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 44530268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).