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

C17H18N6O — CID 112914635

IUPAC2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(N2CCN(C=O)CC2)nc(Nc2ccccc2C#N)n1
InChIInChI=1S/C17H18N6O/c1-13-10-16(23-8-6-22(12-24)7-9-23)21-17(19-13)20-15-5-3-2-4-14(15)11-18/h2-5,10,12H,6-9H2,1H3,(H,19,20,21)
InChIKeyQZVPJWNBRZDAOU-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.68
Rot. Bonds4

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

2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 112914635) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID112914635
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(N2CCN(C=O)CC2)nc(Nc2ccccc2C#N)n1
InChIInChI=1S/C17H18N6O/c1-13-10-16(23-8-6-22(12-24)7-9-23)21-17(19-13)20-15-5-3-2-4-14(15)11-18/h2-5,10,12H,6-9H2,1H3,(H,19,20,21)
InChIKeyQZVPJWNBRZDAOU-UHFFFAOYSA-N
XLogP1.68
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.68
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

2-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile
CID 112913942
2-[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile
CID 112922226
4-[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914538
4-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914561
2-[[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112923576
4-[6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914587
methyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112914594
4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914579
4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914627
2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112858368
N-(2-cyanophenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide
CID 109367562
4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914573

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile (CID 112914635) is 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile is Cc1cc(N2CCN(C=O)CC2)nc(Nc2ccccc2C#N)n1.
What is the InChIKey of 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is QZVPJWNBRZDAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c1-13-10-16(23-8-6-22(12-24)7-9-23)21-17(19-13)20-15-5-3-2-4-14(15)11-18/h2-5,10,12H,6-9H2,1H3,(H,19,20,21).
What are the key properties of 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile?
2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 322.37 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112914635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).