2-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]benzonitrile

C21H21N5 — CID 112903264

IUPAC2-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCc1cccc(CC)c1Nc1nccc(Nc2ccccc2C#N)n1
InChIInChI=1S/C21H21N5/c1-3-15-9-7-10-16(4-2)20(15)26-21-23-13-12-19(25-21)24-18-11-6-5-8-17(18)14-22/h5-13H,3-4H2,1-2H3,(H2,23,24,25,26)
InChIKeyDVLXYKGXVLVOAM-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.96
Rot. Bonds6

About 2-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]benzonitrile

2-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112903264) has the molecular formula C21H21N5 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112903264
Molecular FormulaC21H21N5
Molecular Weight343.43 g/mol
Exact Mass343.18
IUPAC Name2-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCc1cccc(CC)c1Nc1nccc(Nc2ccccc2C#N)n1
InChIInChI=1S/C21H21N5/c1-3-15-9-7-10-16(4-2)20(15)26-21-23-13-12-19(25-21)24-18-11-6-5-8-17(18)14-22/h5-13H,3-4H2,1-2H3,(H2,23,24,25,26)
InChIKeyDVLXYKGXVLVOAM-UHFFFAOYSA-N
XLogP4.96
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112929147
2-[[2-(2-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112901878
2-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112904858
2-[[2-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112902763
2-[[4-(2,6-diethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112929134
2-[[2-(butan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112883798
4-N-(2,6-diethylphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 112901770
2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906784
4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride
CID 71499634
2-[[2-(N-ethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112903013
2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112893660
2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112906449

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]benzonitrile (CID 112903264) is 2-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]benzonitrile is CCc1cccc(CC)c1Nc1nccc(Nc2ccccc2C#N)n1.
What is the InChIKey of 2-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is DVLXYKGXVLVOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5/c1-3-15-9-7-10-16(4-2)20(15)26-21-23-13-12-19(25-21)24-18-11-6-5-8-17(18)14-22/h5-13H,3-4H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 2-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]benzonitrile?
2-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 343.43 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112903264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).