4-[[6-(2,5-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile

C20H19N5 — CID 112877401

IUPAC4-[[6-(2,5-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1ccc(C)c(Nc2cc(Nc3ccc(C#N)cc3)nc(C)n2)c1
InChIInChI=1S/C20H19N5/c1-13-4-5-14(2)18(10-13)25-20-11-19(22-15(3)23-20)24-17-8-6-16(12-21)7-9-17/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyDJVAWMODUHGJSK-UHFFFAOYSA-N
MW329.41 g/mol
LogP4.76
Rot. Bonds4

About 4-[[6-(2,5-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile

4-[[6-(2,5-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112877401) has the molecular formula C20H19N5 and a molecular weight of 329.41 g/mol. Its IUPAC name is 4-[[6-(2,5-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-(2,5-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112877401
Molecular FormulaC20H19N5
Molecular Weight329.41 g/mol
Exact Mass329.16
IUPAC Name4-[[6-(2,5-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1ccc(C)c(Nc2cc(Nc3ccc(C#N)cc3)nc(C)n2)c1
InChIInChI=1S/C20H19N5/c1-13-4-5-14(2)18(10-13)25-20-11-19(22-15(3)23-20)24-17-8-6-16(12-21)7-9-17/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyDJVAWMODUHGJSK-UHFFFAOYSA-N
XLogP4.76
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-cyanoanilino)-N-(2,5-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112848989
4-[[5-(2,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112963206
4-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877571
6-(2,5-dimethylanilino)pyridine-3-carbonitrile;ethane
CID 143918294
4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112867629
4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193354
4-[[2-methyl-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112876232
4-(2,4-dimethylanilino)benzonitrile
CID 29269980
4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878011
4-[[2-(5-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930011
4-N-(2-methoxy-5-methylphenyl)-2-methyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112877102
4-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112871775

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2,5-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-(2,5-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile (CID 112877401) is 4-[[6-(2,5-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-(2,5-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-(2,5-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile is Cc1ccc(C)c(Nc2cc(Nc3ccc(C#N)cc3)nc(C)n2)c1.
What is the InChIKey of 4-[[6-(2,5-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is DJVAWMODUHGJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5/c1-13-4-5-14(2)18(10-13)25-20-11-19(22-15(3)23-20)24-17-8-6-16(12-21)7-9-17/h4-11H,1-3H3,(H2,22,23,24,25).
What are the key properties of 4-[[6-(2,5-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
4-[[6-(2,5-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 329.41 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2,5-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112877401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).