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Pyrimidinylpiperazine
CAS: 20980-22-7 | C8H12N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20980-22-7
Molecular Formula:
C8H12N4
Molecular Mass:
164.21 g/mol
Names and Synonyms:
Pyrimidinylpiperazine
Pyrimidine, 2-(1-piperazinyl)-
2-(1-Piperazinyl)pyrimidine
1-(2-Pyrimidinyl)piperazine
1-(2-Pyrimidyl)piperazine
MJ 13653
4-(2-Pyrimidinyl)piperazine
1-PP
CM 56324H
PmP
N-2-Pyrimidinylpiperazine
2-Piperazinopyrimidine
1-(4-Pyrimidin-2-yl)piperazine
Identifiers:
SMILES:
c1cnc(N2CCNCC2)nc1
InChI:
InChI=1S/C8H12N4/c1-2-10-8(11-3-1)12-6-4-9-5-7-12/h1-3,9H,4-7H2
Key Properties
Boiling Point
118-120 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
176.5-178.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.21 g/mol | CAS Common Chemistry |
| 164.21200000000002 g/mol | RDKit | |
| 164.106196384 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyrimidinylpiperazine | CAS Common Chemistry |
| Boiling Point | 118-120 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=NC1N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N4/c1-2-10-8(11-3-1)12-6-4-9-5-7-12/h1-3,9H,4-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MRBFGEHILMYPTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176.5-178.5 °C | CAS Common Chemistry |
| Name | 1-(2-Pyrimidinyl)piperazine | CAS Common Chemistry |
| Pyrimidinylpiperazine | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.050000000000004 Ų | RDKit |
| LogP | -0.11380000000000035 | RDKit |
| Molar Refractivity | 47.11470000000002 | RDKit |
