3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridine-4-carbonitrile

C13H19N5 — CID 114287604

IUPAC3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridine-4-carbonitrile
SMILESCN1CCN(C)C(CNc2cnccc2C#N)C1
InChIInChI=1S/C13H19N5/c1-17-5-6-18(2)12(10-17)8-16-13-9-15-4-3-11(13)7-14/h3-4,9,12,16H,5-6,8,10H2,1-2H3
InChIKeyWNIWXKCVEGRCCG-UHFFFAOYSA-N
MW245.33 g/mol
LogP0.61
Rot. Bonds3

About 3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridine-4-carbonitrile

3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridine-4-carbonitrile (PubChem CID 114287604) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridine-4-carbonitrile
PubChem CID114287604
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridine-4-carbonitrile
SMILESCN1CCN(C)C(CNc2cnccc2C#N)C1
InChIInChI=1S/C13H19N5/c1-17-5-6-18(2)12(10-17)8-16-13-9-15-4-3-11(13)7-14/h3-4,9,12,16H,5-6,8,10H2,1-2H3
InChIKeyWNIWXKCVEGRCCG-UHFFFAOYSA-N
XLogP0.61
TPSA55.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridine-4-carbonitrile?
The IUPAC name of 3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridine-4-carbonitrile (CID 114287604) is 3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridine-4-carbonitrile.
What is the SMILES notation for 3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridine-4-carbonitrile?
The canonical SMILES for 3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridine-4-carbonitrile is CN1CCN(C)C(CNc2cnccc2C#N)C1.
What is the InChIKey of 3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridine-4-carbonitrile?
The InChIKey is WNIWXKCVEGRCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-17-5-6-18(2)12(10-17)8-16-13-9-15-4-3-11(13)7-14/h3-4,9,12,16H,5-6,8,10H2,1-2H3.
What are the key properties of 3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridine-4-carbonitrile?
3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridine-4-carbonitrile has a molecular weight of 245.33 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridine-4-carbonitrile is sourced from PubChem (CID 114287604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).