4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile

C20H16F2N4 — CID 52952629

IUPAC4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2)nc1C(C)c1c(F)cccc1F
InChIInChI=1S/C20H16F2N4/c1-12-11-24-20(25-15-8-6-14(10-23)7-9-15)26-19(12)13(2)18-16(21)4-3-5-17(18)22/h3-9,11,13H,1-2H3,(H,24,25,26)
InChIKeyITLGMWRDKFPSOE-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.83
Rot. Bonds4

About 4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile

4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 52952629) has the molecular formula C20H16F2N4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID52952629
Molecular FormulaC20H16F2N4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2)nc1C(C)c1c(F)cccc1F
InChIInChI=1S/C20H16F2N4/c1-12-11-24-20(25-15-8-6-14(10-23)7-9-15)26-19(12)13(2)18-16(21)4-3-5-17(18)22/h3-9,11,13H,1-2H3,(H,24,25,26)
InChIKeyITLGMWRDKFPSOE-UHFFFAOYSA-N
XLogP4.83
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-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]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile (CID 52952629) is 4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile is Cc1cnc(Nc2ccc(C#N)cc2)nc1C(C)c1c(F)cccc1F.
What is the InChIKey of 4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is ITLGMWRDKFPSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4/c1-12-11-24-20(25-15-8-6-14(10-23)7-9-15)26-19(12)13(2)18-16(21)4-3-5-17(18)22/h3-9,11,13H,1-2H3,(H,24,25,26).
What are the key properties of 4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 350.37 g/mol, XLogP of 4.83, 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]-5-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 52952629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).