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

C20H19N5 — CID 112877571

IUPAC4-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCCc1ccccc1Nc1cc(Nc2ccc(C#N)cc2)nc(C)n1
InChIInChI=1S/C20H19N5/c1-3-16-6-4-5-7-18(16)25-20-12-19(22-14(2)23-20)24-17-10-8-15(13-21)9-11-17/h4-12H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyLZZFTGDSXHGFLF-UHFFFAOYSA-N
MW329.41 g/mol
LogP4.71
Rot. Bonds5

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

4-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112877571) has the molecular formula C20H19N5 and a molecular weight of 329.41 g/mol. Its IUPAC name is 4-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112877571
Molecular FormulaC20H19N5
Molecular Weight329.41 g/mol
Exact Mass329.16
IUPAC Name4-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCCc1ccccc1Nc1cc(Nc2ccc(C#N)cc2)nc(C)n1
InChIInChI=1S/C20H19N5/c1-3-16-6-4-5-7-18(16)25-20-12-19(22-14(2)23-20)24-17-10-8-15(13-21)9-11-17/h4-12H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyLZZFTGDSXHGFLF-UHFFFAOYSA-N
XLogP4.71
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112871775
4-[[6-(2,5-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877401
1-[3-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112877552
4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193354
4-N-cyclopentyl-6-N-(2-ethylphenyl)-2-methylpyrimidine-4,6-diamine
CID 112868692
N-[4-[[6-(2-cyanoanilino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112878813
4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878011
4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112867629
4-[[2-methyl-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112876232
6-N-[3-(dimethylamino)propyl]-4-N-(2-ethylphenyl)-2-methylpyrimidine-4,6-diamine
CID 112870595
ethyl 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867168
4-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112873203

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile (CID 112877571) is 4-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile is CCc1ccccc1Nc1cc(Nc2ccc(C#N)cc2)nc(C)n1.
What is the InChIKey of 4-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is LZZFTGDSXHGFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5/c1-3-16-6-4-5-7-18(16)25-20-12-19(22-14(2)23-20)24-17-10-8-15(13-21)9-11-17/h4-12H,3H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 4-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
4-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 329.41 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112877571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).