2-(4-hydroxypiperidin-1-yl)-5-[(6-methylpyrimidin-4-yl)amino]benzonitrile

C17H19N5O — CID 133324868

IUPAC2-(4-hydroxypiperidin-1-yl)-5-[(6-methylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1cc(Nc2ccc(N3CCC(O)CC3)c(C#N)c2)ncn1
InChIInChI=1S/C17H19N5O/c1-12-8-17(20-11-19-12)21-14-2-3-16(13(9-14)10-18)22-6-4-15(23)5-7-22/h2-3,8-9,11,15,23H,4-7H2,1H3,(H,19,20,21)
InChIKeyCVGWHCXBLDFEBN-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.36
Rot. Bonds3

About 2-(4-hydroxypiperidin-1-yl)-5-[(6-methylpyrimidin-4-yl)amino]benzonitrile

2-(4-hydroxypiperidin-1-yl)-5-[(6-methylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 133324868) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-5-[(6-methylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-(4-hydroxypiperidin-1-yl)-5-[(6-methylpyrimidin-4-yl)amino]benzonitrile
PubChem CID133324868
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name2-(4-hydroxypiperidin-1-yl)-5-[(6-methylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1cc(Nc2ccc(N3CCC(O)CC3)c(C#N)c2)ncn1
InChIInChI=1S/C17H19N5O/c1-12-8-17(20-11-19-12)21-14-2-3-16(13(9-14)10-18)22-6-4-15(23)5-7-22/h2-3,8-9,11,15,23H,4-7H2,1H3,(H,19,20,21)
InChIKeyCVGWHCXBLDFEBN-UHFFFAOYSA-N
XLogP2.36
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-[(6-methylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-[(6-methylpyrimidin-4-yl)amino]benzonitrile (CID 133324868) is 2-(4-hydroxypiperidin-1-yl)-5-[(6-methylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-5-[(6-methylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-5-[(6-methylpyrimidin-4-yl)amino]benzonitrile is Cc1cc(Nc2ccc(N3CCC(O)CC3)c(C#N)c2)ncn1.
What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-5-[(6-methylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is CVGWHCXBLDFEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-12-8-17(20-11-19-12)21-14-2-3-16(13(9-14)10-18)22-6-4-15(23)5-7-22/h2-3,8-9,11,15,23H,4-7H2,1H3,(H,19,20,21).
What are the key properties of 2-(4-hydroxypiperidin-1-yl)-5-[(6-methylpyrimidin-4-yl)amino]benzonitrile?
2-(4-hydroxypiperidin-1-yl)-5-[(6-methylpyrimidin-4-yl)amino]benzonitrile has a molecular weight of 309.37 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypiperidin-1-yl)-5-[(6-methylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 133324868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).