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Molecule
2,6-Dichloro-4,8-Di-1-Piperidinylpyrimido[5,4-D]Pyrimidine
CAS: 7139-02-8 · C16H20Cl2N6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7139-02-8
- Molecular Formula
- C16H20Cl2N6
- Molecular Mass
- 367.28 g/mol
Identifiers
CAS Registry Number
7139-02-8
SMILES
Clc1nc(N2CCCCC2)c2nc(Cl)nc(N3CCCCC3)c2n1
InChI Key
PCVJQTVUJJJSRQ-UHFFFAOYSA-N
InChI
InChI=1S/C16H20Cl2N6/c17-15-20-12-11(13(21-15)23-7-3-1-4-8-23)19-16(18)22-14(12)24-9-5-2-6-10-24/h1-10H2
Names and Synonyms
- 2,6-Dichloro-4,8-Di-1-Piperidinylpyrimido[5,4-D]Pyrimidine Synonym
- Pyrimido[5,4-d]pyrimidine, 2,6-dichloro-4,8-di-1-piperidinyl- Synonym
- Pyrimido[5,4-d]pyrimidine, 2,6-dichloro-4,8-dipiperidino- Synonym
- 2,6-Dichloro-4,8-di-1-piperidinylpyrimido[5,4-d]pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 367.28 g/mol | CAS Common Chemistry |
| 367.2840000000002 g/mol | RDKit | |
| 367.284 g/mol | RDKit | |
| 367.278 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C2C(N=C(Cl)N=C2N3CCCCC3)=C(N1)N4CCCCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C16H20Cl2N6/c17-15-20-12-11(13(21-15)23-7-3-1-4-8-23)19-16(18)22-14(12)24-9-5-2-6-10-24/h1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PCVJQTVUJJJSRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245-246 °C | CAS Common Chemistry |
| Name | 2,6-Dichloro-4,8-di-1-piperidinylpyrimido[5,4-d]pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.040000000000006 Ų | RDKit |
| 58.04 Ų | RDKit | |
| 55.46 Ų | chempirical lib | |
| LogP | 3.707200000000003 | RDKit |
| 3.7072 | RDKit | |
| Molar Refractivity | 97.27600000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 366.11265000000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 367.28 g/mol. Edit any field — others recompute live.
