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Molecule
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
Identifiers
CAS Registry Number
20980-22-7
SMILES
c1cnc(N2CCNCC2)nc1
InChI Key
MRBFGEHILMYPTF-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N4/c1-2-10-8(11-3-1)12-6-4-9-5-7-12/h1-3,9H,4-7H2
Names and Synonyms
- Pyrimidinylpiperazine Synonym
- Pyrimidine, 2-(1-piperazinyl)- Synonym
- 2-(1-Piperazinyl)pyrimidine Synonym
- 1-(2-Pyrimidinyl)piperazine Synonym
- 1-(2-Pyrimidyl)piperazine Synonym
- MJ 13653 Synonym
- 4-(2-Pyrimidinyl)piperazine Synonym
- 1-PP Synonym
- CM 56324H Synonym
- PmP Synonym
- N-2-Pyrimidinylpiperazine Synonym
- 2-Piperazinopyrimidine Synonym
- 1-(4-Pyrimidin-2-yl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.21 g/mol | CAS Common Chemistry |
| 164.21200000000002 g/mol | RDKit | |
| 164.212 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyrimidinylpiperazine | 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 |
| 41.05 Ų | RDKit | |
| 39.76 Ų | chempirical lib | |
| LogP | -0.11380000000000035 | RDKit |
| -0.1138 | RDKit | |
| Molar Refractivity | 47.11470000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 164.106196384 g/mol | RDKit |
| Boiling Point | 118-120 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 164.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N4.
