Back to Search
Molecule
Diaveridine
CAS: 5355-16-8 · C13H16N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5355-16-8
- Molecular Formula
- C13H16N4O2
- Molecular Mass
- 260.30 g/mol
Identifiers
CAS Registry Number
5355-16-8
SMILES
COc1ccc(Cc2c[nH]c(=N)[nH]c2=N)cc1OC
InChI Key
LDBTVAXGKYIFHO-UHFFFAOYSA-N
InChI
InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)
Names and Synonyms
- Diaveridine Synonym
- 2,4-Pyrimidinediamine, 5-[(3,4-dimethoxyphenyl)methyl]- Synonym
- Pyrimidine, 2,4-diamino-5-veratryl- Synonym
- 5-[(3,4-Dimethoxyphenyl)methyl]-2,4-pyrimidinediamine Synonym
- 2,4-Diamino-5-(3,4-dimethoxybenzyl)pyrimidine Synonym
- 2,4-Diamino-5-veratrylpyrimidine Synonym
- Diaveridine Synonym
- Diaveridin Synonym
- EGIS 5645 Synonym
- NSC 408735 Synonym
- BW 49-210 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.30 g/mol | CAS Common Chemistry |
| 260.297 g/mol | RDKit | |
| Canonical SMILES | N=1C=C(C(=NC1N)N)CC2=CC=C(OC)C(OC)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=LDBTVAXGKYIFHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 233 °C | CAS Common Chemistry |
| Name | Diaveridine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 97.74 Ų | RDKit |
| LogP | 0.9097399999999995 | RDKit |
| 0.9097 | RDKit | |
| Molar Refractivity | 69.20480000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 260.127325752 g/mol | RDKit |
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
Convert
Quick conversion
MW = 260.30 g/mol. Edit any field — others recompute live.
