2-[(6-phenyl-2-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile

C22H21N5 — CID 112934646

IUPAC2-[(6-phenyl-2-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cc(-c2ccccc2)nc(N2CCCCC2)n1
InChIInChI=1S/C22H21N5/c23-16-18-11-5-6-12-19(18)24-21-15-20(17-9-3-1-4-10-17)25-22(26-21)27-13-7-2-8-14-27/h1,3-6,9-12,15H,2,7-8,13-14H2,(H,24,25,26)
InChIKeyYXLUGTANAYELJZ-UHFFFAOYSA-N
MW355.45 g/mol
LogP4.75
Rot. Bonds4

About 2-[(6-phenyl-2-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile

2-[(6-phenyl-2-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 112934646) has the molecular formula C22H21N5 and a molecular weight of 355.45 g/mol. Its IUPAC name is 2-[(6-phenyl-2-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-[(6-phenyl-2-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile
PubChem CID112934646
Molecular FormulaC22H21N5
Molecular Weight355.45 g/mol
Exact Mass355.18
IUPAC Name2-[(6-phenyl-2-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cc(-c2ccccc2)nc(N2CCCCC2)n1
InChIInChI=1S/C22H21N5/c23-16-18-11-5-6-12-19(18)24-21-15-20(17-9-3-1-4-10-17)25-22(26-21)27-13-7-2-8-14-27/h1,3-6,9-12,15H,2,7-8,13-14H2,(H,24,25,26)
InChIKeyYXLUGTANAYELJZ-UHFFFAOYSA-N
XLogP4.75
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112934337
2-[[2-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112901682
N-methyl-6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 62192650
2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112868587
N-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-4-amine
CID 112936397
N-(4-methoxyphenyl)-6-phenyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112934626
2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzonitrile;hydrochloride
CID 20997764
N-(3-fluorophenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112934325
N-(2-methylphenyl)-2-morpholin-4-yl-6-phenylpyrimidin-4-amine
CID 112935530
2-[[2-[(2-fluorophenyl)methylamino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112936996
N',N'-dimethyl-N-(6-phenyl-2-piperidin-1-ylpyrimidin-4-yl)ethane-1,2-diamine
CID 112934570
2-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112896544

Frequently Asked Questions

What is the IUPAC name of 2-[(6-phenyl-2-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 2-[(6-phenyl-2-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile (CID 112934646) is 2-[(6-phenyl-2-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 2-[(6-phenyl-2-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 2-[(6-phenyl-2-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile is N#Cc1ccccc1Nc1cc(-c2ccccc2)nc(N2CCCCC2)n1.
What is the InChIKey of 2-[(6-phenyl-2-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is YXLUGTANAYELJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5/c23-16-18-11-5-6-12-19(18)24-21-15-20(17-9-3-1-4-10-17)25-22(26-21)27-13-7-2-8-14-27/h1,3-6,9-12,15H,2,7-8,13-14H2,(H,24,25,26).
What are the key properties of 2-[(6-phenyl-2-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile?
2-[(6-phenyl-2-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile has a molecular weight of 355.45 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-phenyl-2-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 112934646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).