HuagongsheHuagongshe Chemistry Print Report · For research reference only
Pyrimidine-4,6-diamine
4,6-PYRIMIDINEDIAMINE · PYRIMIDINE-4,6-DIAMINE · TIMTEC-BB SBB004336 · 6-PyriMidinediaMine · 4,6-DIAMINOPYRIMIDINE · Lenvatinib Impurity 145 · 4,6-Diaminopyrimidine>4,6-Pyrimidinediamine (9CI) · (6-aminopyrimidin-4-yl)amine
Identifiers & Physical Properties
| CAS No. | 2434-56-2 |
|---|---|
| Molecular formula | C4H6N4 |
| Average molar mass | 110.12 g/mol |
| Monoisotopic mass | 110.05924619 g/mol |
| SMILES | Nc1cc(N)ncn1 |
| InChIKey | MISVBCMQSJUHMH-UHFFFAOYSA-N |
| PubChem CID | 79608 |
| EC No. | 679-734-4 |
| DTXSID | DTXSID00275776 |
Chemical & Physical Properties
| XLogP | -0.5 |
|---|---|
| Topological polar surface area | 77.8 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 0 |
| Heavy atoms | 8 |
| Formal charge | 0 |
| Complexity | 66.4 |
| Melting point | 270-271°C |
| Boiling point | 364.0±22.0 °C(Predicted) |
| Density | 1.368±0.06 g/cm3(Predicted) |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Physical state | powder to crystal |
| pKa (acidity coefficient) | 5.78±0.10(Predicted) |
| Color | White to Almost white |
| InChI | InChI=1S/C4H6N4/c5-3-1-4(6)8-2-7-3/h1-2H,(H4,5,6,7,8) |
| InChIKey | MISVBCMQSJUHMH-UHFFFAOYSA-N |
| SMILES | C1=NC(N)=CC(N)=N1 |
| CAS DataBase Reference | 2434-56-2(CAS DataBase Reference) |
| FDA UNII | RD899M5PW6 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 |
| Customs code | 29335990 |
Safety & Regulations
| GHS classification | WarningH302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (50%) |
| Customs code | 29335990 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 |
Applications & Uses
Uses
4,6-Diaminopyrimidine is a compound used for the preparations of pharmaceutical goods. It was shown that organotin polyamines derived from reaction with 4,6-diaminopyrimidines displayed good inhibition of two pancreatic cancer cell lines.