Pentamethylmelamine
Basic information
- CAS
16268-62-5- Standard SMILES
CNc1nc(N(C)C)nc(N(C)C)n1- InChIKey
XIFVTSIIYVGRHJ-UHFFFAOYSA-N- Molecular formula
- C8H16N6
- Average molar mass
- 196.25 g/mol
- Monoisotopic mass
- 196.14364454
Overview
Pentamethylmelamine is a principal metabolite of hexamethylmelamine with antineoplastic activity. Pentamethylmelamine alkylates DNA and other macromolecules and forms DNA intrastrand and DNA-protein crosslinks, thereby preventing DNA replication. (NCI04)
Names & identifiers
- Preferred name
- Pentamethylmelamine
- IUPAC
- 2-N,2-N,4-N,4-N,6-N-pentamethyl-1,3,5-triazine-2,4,6-triamine
- English name
- pentamethylmelamine
- Molecular formula
- C8H16N6
- Molecular weight
- 196.25
Names & synonyms
PENTAMETHYLMELAMINE16268-62-5Melamine, pentamethyl-UEF6R96K8RUNT-51239Pentamethylmelamine monoHClNSC-654383N,N,N',N',N''-Pentamethyl-1,3,5-triazineDTXSID80167428Melamine, N2,N2,N4,N4,N6-pentamethyl-, monohydrochlorideNSC1187421,3,5-Triazine-2,4,6-triamine, N,N,N',N', N''-pentamethyl-, monohydrochloride
Show more names
N,N,N',N',N''-Pentamethyl-1,3,5-triazine-2,4,6-triamine1,3,5-Triazine-2,4,6-triamine, N2,N4,N4,N6,N6-pentamethyl-
RefChem:928793DTXCID2089919N,N,N',N',N\"-pentamethyl-1,3,5-triazine2-N,2-N,4-N,4-N,6-N-pentamethyl-1,3,5-triazine-2,4,6-triamineMLS000548114PMM HClSMR000114173N-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-N-methylamine
Database identifiers
- CAS
16268-62-5- PubChem CID
- 27775
- DTXSID
DTXSID80167428- ChEMBL
CHEMBL457723
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 57.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 155
Experimental & physicochemical properties
SpringerMaterials PropertiesFusion temperature
LogP2.73
Collision Cross Section141.67 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 107 °C · 107°C
- Boiling point
- 323.15 °C · 323.15°C (rough estimate)
- Density
- 1.0676 · 1.0676 (rough estimate)
- refractive index
- 1.61 · 1.6100 (estimate)
- Water Solubility
- 32.95 mg/L · 32.95mg/L(25 ºC)
- FDA UNII
- 6 R96K8R · UEF6R96K8R
- NCI Drug Dictionary
- pentamethylmelamine
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationSubstances that inhibit or prevent the proliferation of NEOPLASMS.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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