2-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile

C24H24N6 — CID 112898580

IUPAC2-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nccc(N2CCN(C/C=C/c3ccccc3)CC2)n1
InChIInChI=1S/C24H24N6/c25-19-21-10-4-5-11-22(21)27-24-26-13-12-23(28-24)30-17-15-29(16-18-30)14-6-9-20-7-2-1-3-8-20/h1-13H,14-18H2,(H,26,27,28)/b9-6+
InChIKeyVLJNPASONLBTCB-RMKNXTFCSA-N
MW396.50 g/mol
LogP3.93
Rot. Bonds6

About 2-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile

2-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112898580) has the molecular formula C24H24N6 and a molecular weight of 396.50 g/mol. Its IUPAC name is 2-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID112898580
Molecular FormulaC24H24N6
Molecular Weight396.50 g/mol
Exact Mass396.21
IUPAC Name2-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nccc(N2CCN(C/C=C/c3ccccc3)CC2)n1
InChIInChI=1S/C24H24N6/c25-19-21-10-4-5-11-22(21)27-24-26-13-12-23(28-24)30-17-15-29(16-18-30)14-6-9-20-7-2-1-3-8-20/h1-13H,14-18H2,(H,26,27,28)/b9-6+
InChIKeyVLJNPASONLBTCB-RMKNXTFCSA-N
XLogP3.93
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

N-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-amine
CID 112898562
N-cyclohexyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-amine
CID 112884982
N-(2-methoxyethyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-amine
CID 112885899
2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile
CID 112901710
2-(4-ethylpiperazin-1-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine
CID 112888421
2-[[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]amino]benzonitrile
CID 109004597
N-(2-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)pyrimidin-2-amine
CID 112888309
2-[[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112955514
4-(4-ethylpiperazin-1-yl)-N-(2-phenoxyphenyl)pyrimidin-2-amine
CID 112888352
2-[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile
CID 112922226
5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-propan-2-yl-1,2,4-triazin-3-amine
CID 112938955
5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile
CID 6066961

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 2-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile (CID 112898580) is 2-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccccc1Nc1nccc(N2CCN(C/C=C/c3ccccc3)CC2)n1.
What is the InChIKey of 2-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is VLJNPASONLBTCB-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H24N6/c25-19-21-10-4-5-11-22(21)27-24-26-13-12-23(28-24)30-17-15-29(16-18-30)14-6-9-20-7-2-1-3-8-20/h1-13H,14-18H2,(H,26,27,28)/b9-6+.
What are the key properties of 2-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile?
2-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 396.50 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112898580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).