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Molecule
2,4,6,8-Tetrachloropyrimido[5,4-D]Pyrimidine
CAS: 32980-71-5 · C6Cl4N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 32980-71-5
- Molecular Formula
- C6Cl4N4
- Molecular Mass
- 269.91 g/mol
Identifiers
CAS Registry Number
32980-71-5
SMILES
Clc1nc(Cl)c2nc(Cl)nc(Cl)c2n1
InChI Key
QNKFHUMDHRWWES-UHFFFAOYSA-N
InChI
InChI=1S/C6Cl4N4/c7-3-1-2(12-6(10)13-3)4(8)14-5(9)11-1
Names and Synonyms
- 2,4,6,8-Tetrachloropyrimido[5,4-D]Pyrimidine Systematic Name
- Pyrimido[5,4-d]pyrimidine, 2,4,6,8-tetrachloro- Synonym
- Pyrimido[5,4-d]pyrimidine, tetrachloro- Synonym
- 2,4,6,8-Tetrachloropyrimido[5,4-d]pyrimidine Synonym
- Tetrachloropyrimido[5,4-d]pyrimidine Synonym
- NSC 96654 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.91 g/mol | CAS Common Chemistry |
| 269.906 g/mol | RDKit | |
| 269.894 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(Cl)C=2N=C(Cl)N=C(Cl)C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C6Cl4N4/c7-3-1-2(12-6(10)13-3)4(8)14-5(9)11-1 | CAS Common Chemistry |
| InChI Key | InChIKey=QNKFHUMDHRWWES-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 254-258 °C | CAS Common Chemistry |
| Name | 2,4,6,8-Tetrachloropyrimido[5,4-d]pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 51.56 Ų | RDKit |
| 49.44 Ų | chempirical lib | |
| LogP | 3.0334 | RDKit |
| Molar Refractivity | 55.168000000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 267.88770672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 269.91 g/mol. Edit any field — others recompute live.
