2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile

C16H16N6O — CID 112858368

IUPAC2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cc(N2CCN(C=O)CC2)ncn1
InChIInChI=1S/C16H16N6O/c17-10-13-3-1-2-4-14(13)20-15-9-16(19-11-18-15)22-7-5-21(12-23)6-8-22/h1-4,9,11-12H,5-8H2,(H,18,19,20)
InChIKeyHIYKCFPFDHXAEV-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.37
Rot. Bonds4

About 2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile

2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112858368) has the molecular formula C16H16N6O and a molecular weight of 308.35 g/mol. Its IUPAC name is 2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112858368
Molecular FormulaC16H16N6O
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Name2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cc(N2CCN(C=O)CC2)ncn1
InChIInChI=1S/C16H16N6O/c17-10-13-3-1-2-4-14(13)20-15-9-16(19-11-18-15)22-7-5-21(12-23)6-8-22/h1-4,9,11-12H,5-8H2,(H,18,19,20)
InChIKeyHIYKCFPFDHXAEV-UHFFFAOYSA-N
XLogP1.37
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858270
4-[6-(2-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858291
2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112914635
4-[6-(3-fluoroanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858341
4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858317
4-[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858305
2-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 109353174
4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858278
2-[[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112866933
4-[6-(cyclopentylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112855829
2-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 109346116
4-[6-(prop-2-enylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112854888

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile (CID 112858368) is 2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile is N#Cc1ccccc1Nc1cc(N2CCN(C=O)CC2)ncn1.
What is the InChIKey of 2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is HIYKCFPFDHXAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O/c17-10-13-3-1-2-4-14(13)20-15-9-16(19-11-18-15)22-7-5-21(12-23)6-8-22/h1-4,9,11-12H,5-8H2,(H,18,19,20).
What are the key properties of 2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile?
2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 308.35 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112858368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).