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

C22H22N6O — CID 112901710

IUPAC2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc(N2CCN(c3ccnc(Nc4ccccc4C#N)n3)CC2)cc1
InChIInChI=1S/C22H22N6O/c1-29-19-8-6-18(7-9-19)27-12-14-28(15-13-27)21-10-11-24-22(26-21)25-20-5-3-2-4-17(20)16-23/h2-11H,12-15H2,1H3,(H,24,25,26)
InChIKeyNFCKOZJKJUEYNH-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.43
Rot. Bonds5

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

2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112901710) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID112901710
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc(N2CCN(c3ccnc(Nc4ccccc4C#N)n3)CC2)cc1
InChIInChI=1S/C22H22N6O/c1-29-19-8-6-18(7-9-19)27-12-14-28(15-13-27)21-10-11-24-22(26-21)25-20-5-3-2-4-17(20)16-23/h2-11H,12-15H2,1H3,(H,24,25,26)
InChIKeyNFCKOZJKJUEYNH-UHFFFAOYSA-N
XLogP3.43
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile
CID 112922226
2-[[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112955514
2-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile
CID 112898580
N-(3,4-difluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine
CID 112901714
N-cyclopentyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine
CID 112884384
2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112955662
N-(2-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112898785
2-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112896544
4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-prop-2-enylpyrimidin-2-amine
CID 112882740
4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-2-amine
CID 112900262
N-(2-ethylphenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-amine
CID 112896577
2-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile
CID 112913942

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile (CID 112901710) is 2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile is COc1ccc(N2CCN(c3ccnc(Nc4ccccc4C#N)n3)CC2)cc1.
What is the InChIKey of 2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is NFCKOZJKJUEYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-29-19-8-6-18(7-9-19)27-12-14-28(15-13-27)21-10-11-24-22(26-21)25-20-5-3-2-4-17(20)16-23/h2-11H,12-15H2,1H3,(H,24,25,26).
What are the key properties of 2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile?
2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 386.46 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112901710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).