5,6-Diamino-1,3-dimethylpyrimidin-2,4(1H,3H)-dion

5,6-Diamino-1,3-dimethyluracil

HCID 79501CAS 5440-00-6

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Grundinformationen

Standard-SMILES: Cn1c(N)c(N)c(=O)n(C)c1=O
InChIKey: BGQNOPFTJROKJE-UHFFFAOYSA-N
Summenformel: C6H10N4O2
Durchschnittliche Molmasse: 170,17 g/mol
Monoisotopische Masse: 170,08037557

Namen und Bezeichner

Bevorzugter Name: 5,6-Diamino-1,3-dimethyluracil
IUPAC: 5,6-diamino-1,3-dimethylpyrimidine-2,4-dione
Lokaler Name: 5,6-Diamino-1,3-dimethylpyrimidin-2,4(1H,3H)-dion
Englischer Name: 5,6-Diamino-1,3-dimethyluracil hydrate
Summenformel: C6H10N4O2
Molmasse: 170.17

Namen und Synonyme

5440-00-65,6-Diamino-1,3-dimethyluracil2,4(1H,3H)-Pyrimidinedione, 5,6-diamino-1,3-dimethyl-4,5-Diamino-1,3-dimethyluracilUracil, 5,6-diamino-1,3-dimethyl-PBG0JXV865NSC-154935,6-Diamino-1,3-dimethylureaDTXSID8063886RefChem:81966DTXCID1041712226-621-9

Weitere Namen anzeigen

NSC 154932,4(1H,3H)Doxofylline Impurity 19Theophylline Impurities 1

5,6-Diamino-1,3-dimethylpyrimidine-2,4(1H,3H)-dione5,6-DIAMINO-1,3-DIMETHYL URACIL5,6-diamino-1,3-dimethylpyrimidine-2,4-dioneMFCD000065511,3-dimethyl-5,6-diaminouracil5,6-diamino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione5,6-Diamino-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione4,5-Diamino-1,3-dimethylpyrimidine-2,6-dione

Datenbank-Bezeichner

CAS: 5440-00-6
PubChem CID: 79501
DTXSID: DTXSID8063886
UNII: PBG0JXV865
EC Number: 226-621-9
Nikkaji: J210.475J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,5
Polarare Oberfläche (TPSA): 92,7 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 283

Physikochemische Eigenschaften

Schmelzpunkt: 210 · 210-214 °C (dec.)(lit.)
Siedepunkt: 243.6 · 243.6±50.0℃ (760 Torr)
Dichte: 1.35 · 1.350±0.06 g/cm3 (20 ºC 760 Torr)
Flammpunkt: 101.1 · 101.1±30.1℃
storage temp.: 2 · 2-30°C
Löslichkeit: DMSO, Methanol
Aggregatzustand: Solid
pka: 4.42 · 4.42±0.70(Predicted)
Farbe: Pale Brown
BRN: 157451 · 157451
InChI: 1S/C6H10N4O2.H2O/c1-9-4(8)3(7)5(11)10(2)6(9)12;/h7-8H2,1-2H3;1H2
InChIKey: FNLDCZCNGSQKIC-UHFFFAOYSA-N
SMILES: O.CN1C(N)=C(N)C(=O)N(C)C1=O
EPA chemische Informationen: 2 · 2,4(1H,3H)-Pyrimidinedione, 5,6-diamino-1,3-dimethyl- (5440-00-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Sicherheitsdaten

F: 10-34
wgk: 3
tsca: TSCA listed
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information2,4(1H,3H)-Pyrimidinedione, 5,6-diamino-1,3-dimethyl-: ACTIVE

Anwendungen · 1 Eintrag

Verwenden5,6-Diamino-1,3-dimethyluracil hydrate can be used as reactant involved in the synthesis of biologically active molecules including: 1H-Imidazol-1-yl substituted 8-phenylxanthines for use as adenosine receptor ligands ; Pyrimidinyl purinediones via cyclocondensation ; Theophylline derivatives as adenosine receptor antagonists ; Pteridine analogs for use as monoamine oxidase B and nitric oxide synthase inhibitors ; Fused tricyclic xanthines and Cadmium uraciliminoethylpyridine complexes for use as antiproliferatives against C6 glioma cells6.