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

C22H23N5 — CID 112929147

IUPAC2-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCCc1cccc(CC)c1Nc1nc(C)cc(Nc2ccccc2C#N)n1
InChIInChI=1S/C22H23N5/c1-4-16-10-8-11-17(5-2)21(16)27-22-24-15(3)13-20(26-22)25-19-12-7-6-9-18(19)14-23/h6-13H,4-5H2,1-3H3,(H2,24,25,26,27)
InChIKeyBROWFCRWJPXUAK-UHFFFAOYSA-N
MW357.46 g/mol
LogP5.27
Rot. Bonds6

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

2-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112929147) has the molecular formula C22H23N5 and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112929147
Molecular FormulaC22H23N5
Molecular Weight357.46 g/mol
Exact Mass357.20
IUPAC Name2-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCCc1cccc(CC)c1Nc1nc(C)cc(Nc2ccccc2C#N)n1
InChIInChI=1S/C22H23N5/c1-4-16-10-8-11-17(5-2)21(16)27-22-24-15(3)13-20(26-22)25-19-12-7-6-9-18(19)14-23/h6-13H,4-5H2,1-3H3,(H2,24,25,26,27)
InChIKeyBROWFCRWJPXUAK-UHFFFAOYSA-N
XLogP5.27
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.46
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(2,6-diethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112929134
2-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932302
2-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112903264
N-(2-cyanophenyl)-2-(2,6-diethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109336635
2-[[6-methyl-2-(2-methyl-6-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112929185
2-[[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112909221
2-N-(2,6-difluorophenyl)-4-N-(2-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928610
2-[[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112929783
2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112925575
2-[[2-(3,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932226
2-[[2-(2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930539
2-[[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112929004

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile (CID 112929147) is 2-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile is CCc1cccc(CC)c1Nc1nc(C)cc(Nc2ccccc2C#N)n1.
What is the InChIKey of 2-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is BROWFCRWJPXUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5/c1-4-16-10-8-11-17(5-2)21(16)27-22-24-15(3)13-20(26-22)25-19-12-7-6-9-18(19)14-23/h6-13H,4-5H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 2-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
2-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 357.46 g/mol, XLogP of 5.27, 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)-6-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112929147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).