4-[[3-[(4-methylpyrimidin-2-yl)amino]piperidin-1-yl]methyl]benzonitrile

C18H21N5 — CID 171994900

IUPAC4-[[3-[(4-methylpyrimidin-2-yl)amino]piperidin-1-yl]methyl]benzonitrile
SMILESCc1ccnc(NC2CCCN(Cc3ccc(C#N)cc3)C2)n1
InChIInChI=1S/C18H21N5/c1-14-8-9-20-18(21-14)22-17-3-2-10-23(13-17)12-16-6-4-15(11-19)5-7-16/h4-9,17H,2-3,10,12-13H2,1H3,(H,20,21,22)
InChIKeyZRXYJCPVPFDCTO-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.73
Rot. Bonds4

About 4-[[3-[(4-methylpyrimidin-2-yl)amino]piperidin-1-yl]methyl]benzonitrile

4-[[3-[(4-methylpyrimidin-2-yl)amino]piperidin-1-yl]methyl]benzonitrile (PubChem CID 171994900) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-[[3-[(4-methylpyrimidin-2-yl)amino]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[(4-methylpyrimidin-2-yl)amino]piperidin-1-yl]methyl]benzonitrile
PubChem CID171994900
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name4-[[3-[(4-methylpyrimidin-2-yl)amino]piperidin-1-yl]methyl]benzonitrile
SMILESCc1ccnc(NC2CCCN(Cc3ccc(C#N)cc3)C2)n1
InChIInChI=1S/C18H21N5/c1-14-8-9-20-18(21-14)22-17-3-2-10-23(13-17)12-16-6-4-15(11-19)5-7-16/h4-9,17H,2-3,10,12-13H2,1H3,(H,20,21,22)
InChIKeyZRXYJCPVPFDCTO-UHFFFAOYSA-N
XLogP2.73
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-methylpyrimidin-2-yl)amino]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[(4-methylpyrimidin-2-yl)amino]piperidin-1-yl]methyl]benzonitrile (CID 171994900) is 4-[[3-[(4-methylpyrimidin-2-yl)amino]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[(4-methylpyrimidin-2-yl)amino]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[(4-methylpyrimidin-2-yl)amino]piperidin-1-yl]methyl]benzonitrile is Cc1ccnc(NC2CCCN(Cc3ccc(C#N)cc3)C2)n1.
What is the InChIKey of 4-[[3-[(4-methylpyrimidin-2-yl)amino]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is ZRXYJCPVPFDCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5/c1-14-8-9-20-18(21-14)22-17-3-2-10-23(13-17)12-16-6-4-15(11-19)5-7-16/h4-9,17H,2-3,10,12-13H2,1H3,(H,20,21,22).
What are the key properties of 4-[[3-[(4-methylpyrimidin-2-yl)amino]piperidin-1-yl]methyl]benzonitrile?
4-[[3-[(4-methylpyrimidin-2-yl)amino]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 307.40 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-methylpyrimidin-2-yl)amino]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 171994900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).