5,6-diamino-1,3-dipropyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 141087
• Molecular Formular: C10H18N4O2
• Molecular Mass: 226.27552
• Monoisotopic Mass: 226.14297584
• SMILES: CCCn1c(c(c(=O)n(c1=O)CCC)N)N
• Canonical SMILES: CCCn1c(N)c(N)c(=O)n(c1=O)CCC
• InChI: InChI=1S/C10H18N4O2/c1-3-5-13-8(12)7(11)9(15)14(6-4-2)10(13)16/h3-6,11-12H2,1-2H3
• InChIKey: SVMBOONGPUFHRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-1,3-dipropyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5,6-diamino-1,3-dipropylpyrimidine-2,4-dione
• Synonyms: 1,3-Dipropyl-5,6-diaminouracil; 5,6-Diamino-1,3-dipropyl-1,3-dihydropyrimidine-2,4-dione; 5,6-Diamino-1,3-dipropyl-1H-pyrimidine-2,4-dione; 5,6-Diamino-1,3-dipropyluracil; 5,6-Diamino-1,3-dipropyl-2,4(1H,3H)-pyrimidinedione; 5,6-Diamino-1,3-dipropyluracil; 5,6-二氨基-1,3-二丙基嘧啶-2,4(1H,3H)-二酮; 5,6-二氨基-1,3-二丙基脲嘧啶

Database IDs

• CAS Number: 81250-34-2
• MDL Number: MFCD04039507
• PubChem SID: 162235322; 24884737
• PubChem CID: 5098605

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.034869898
• LogD (pH = 7.4): -0.034487646
• Log P: -0.034482773
• Molar Refractivity: 70.8688 cm^3
• Polarizability: 22.920446 Å^3
• Polar Surface Area: 92.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMF; Methanol
• Apperance: Yellow Powder
• Melting Point: 115-121°C; 128-132 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H18N4O2

DETAILS

Sigma Aldrich - 665452

Packaging
500 mg in glass bottle

REFERENCES

• Life Sci., 39, 743 (1986)
• J. Pharmacol. Exp. Ther., 242, 882 (1986)
• Life Sci., 43, 387 (1988)