2-[[2-(N-ethylanilino)pyrimidin-4-yl]amino]benzonitrile

C19H17N5 — CID 112903013

IUPAC2-[[2-(N-ethylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCN(c1ccccc1)c1nccc(Nc2ccccc2C#N)n1
InChIInChI=1S/C19H17N5/c1-2-24(16-9-4-3-5-10-16)19-21-13-12-18(23-19)22-17-11-7-6-8-15(17)14-20/h3-13H,2H2,1H3,(H,21,22,23)
InChIKeyDZNWVUOYBKAFBA-UHFFFAOYSA-N
MW315.38 g/mol
LogP4.25
Rot. Bonds5

About 2-[[2-(N-ethylanilino)pyrimidin-4-yl]amino]benzonitrile

2-[[2-(N-ethylanilino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112903013) has the molecular formula C19H17N5 and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-[[2-(N-ethylanilino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-(N-ethylanilino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112903013
Molecular FormulaC19H17N5
Molecular Weight315.38 g/mol
Exact Mass315.15
IUPAC Name2-[[2-(N-ethylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCN(c1ccccc1)c1nccc(Nc2ccccc2C#N)n1
InChIInChI=1S/C19H17N5/c1-2-24(16-9-4-3-5-10-16)19-21-13-12-18(23-19)22-17-11-7-6-8-15(17)14-20/h3-13H,2H2,1H3,(H,21,22,23)
InChIKeyDZNWVUOYBKAFBA-UHFFFAOYSA-N
XLogP4.25
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(2-bromophenyl)-2-N-ethyl-2-N-phenylpyrimidine-2,4-diamine
CID 112902995
2-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112903264
2-[[2-(butan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112883798
2-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112904858
2-[[2-(2-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112901878
2-(N-ethylanilino)pyridine-3-carbonitrile
CID 24708158
4-N-(2-ethoxyphenyl)-2-N-ethyl-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112904861
2-[[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112888497
2-[[6-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]benzonitrile
CID 172624343
2-[[2-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112902763
4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride
CID 71499634
2-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112896544

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-ethylanilino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-(N-ethylanilino)pyrimidin-4-yl]amino]benzonitrile (CID 112903013) is 2-[[2-(N-ethylanilino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-(N-ethylanilino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-(N-ethylanilino)pyrimidin-4-yl]amino]benzonitrile is CCN(c1ccccc1)c1nccc(Nc2ccccc2C#N)n1.
What is the InChIKey of 2-[[2-(N-ethylanilino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is DZNWVUOYBKAFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5/c1-2-24(16-9-4-3-5-10-16)19-21-13-12-18(23-19)22-17-11-7-6-8-15(17)14-20/h3-13H,2H2,1H3,(H,21,22,23).
What are the key properties of 2-[[2-(N-ethylanilino)pyrimidin-4-yl]amino]benzonitrile?
2-[[2-(N-ethylanilino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 315.38 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-ethylanilino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112903013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).