4-[[4-[1-(2,6-difluorophenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile

C19H14F2N4 — CID 52952628

IUPAC4-[[4-[1-(2,6-difluorophenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCC(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cccc1F
InChIInChI=1S/C19H14F2N4/c1-12(18-15(20)3-2-4-16(18)21)17-9-10-23-19(25-17)24-14-7-5-13(11-22)6-8-14/h2-10,12H,1H3,(H,23,24,25)
InChIKeyFZNZGMFIQUERAL-UHFFFAOYSA-N
MW336.35 g/mol
LogP4.52
Rot. Bonds4

About 4-[[4-[1-(2,6-difluorophenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[1-(2,6-difluorophenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 52952628) has the molecular formula C19H14F2N4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 4-[[4-[1-(2,6-difluorophenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[1-(2,6-difluorophenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID52952628
Molecular FormulaC19H14F2N4
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name4-[[4-[1-(2,6-difluorophenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCC(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cccc1F
InChIInChI=1S/C19H14F2N4/c1-12(18-15(20)3-2-4-16(18)21)17-9-10-23-19(25-17)24-14-7-5-13(11-22)6-8-14/h2-10,12H,1H3,(H,23,24,25)
InChIKeyFZNZGMFIQUERAL-UHFFFAOYSA-N
XLogP4.52
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[1-(2,6-difluorophenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(2,6-difluorophenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[1-(2,6-difluorophenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile (CID 52952628) is 4-[[4-[1-(2,6-difluorophenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[1-(2,6-difluorophenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[1-(2,6-difluorophenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile is CC(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cccc1F.
What is the InChIKey of 4-[[4-[1-(2,6-difluorophenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is FZNZGMFIQUERAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4/c1-12(18-15(20)3-2-4-16(18)21)17-9-10-23-19(25-17)24-14-7-5-13(11-22)6-8-14/h2-10,12H,1H3,(H,23,24,25).
What are the key properties of 4-[[4-[1-(2,6-difluorophenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[1-(2,6-difluorophenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 336.35 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(2,6-difluorophenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 52952628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).