2-[[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile

C17H20N6 — CID 112888497

IUPAC2-[[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
SMILESCCN1CCN(c2nccc(Nc3ccccc3C#N)n2)CC1
InChIInChI=1S/C17H20N6/c1-2-22-9-11-23(12-10-22)17-19-8-7-16(21-17)20-15-6-4-3-5-14(15)13-18/h3-8H,2,9-12H2,1H3,(H,19,20,21)
InChIKeyXWWGMEBALXBLOG-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.23
Rot. Bonds4

About 2-[[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile

2-[[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112888497) has the molecular formula C17H20N6 and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-[[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112888497
Molecular FormulaC17H20N6
Molecular Weight308.39 g/mol
Exact Mass308.17
IUPAC Name2-[[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
SMILESCCN1CCN(c2nccc(Nc3ccccc3C#N)n2)CC1
InChIInChI=1S/C17H20N6/c1-2-22-9-11-23(12-10-22)17-19-8-7-16(21-17)20-15-6-4-3-5-14(15)13-18/h3-8H,2,9-12H2,1H3,(H,19,20,21)
InChIKeyXWWGMEBALXBLOG-UHFFFAOYSA-N
XLogP2.23
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112896544
2-[[2-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112901682
ethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898062
2-[[2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
CID 112898203
N-(2-ethylphenyl)-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112896496
2-[[2-(butan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112883798
2-(4-ethylpiperazin-1-yl)-N-(1-phenylethyl)pyrimidin-4-amine
CID 112888381
2-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112903264
N-(2-ethylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112898840
2-[[2-(4-ethylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
CID 109208545
N-(2-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112899013
N-(azetidin-3-yl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine
CID 144655908

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile (CID 112888497) is 2-[[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile is CCN1CCN(c2nccc(Nc3ccccc3C#N)n2)CC1.
What is the InChIKey of 2-[[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is XWWGMEBALXBLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6/c1-2-22-9-11-23(12-10-22)17-19-8-7-16(21-17)20-15-6-4-3-5-14(15)13-18/h3-8H,2,9-12H2,1H3,(H,19,20,21).
What are the key properties of 2-[[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile?
2-[[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 308.39 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112888497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).