6-amino-1,3-diethyl-5-nitroso-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 43023
• Molecular Formular: C8H12N4O3
• Molecular Mass: 212.20588
• Monoisotopic Mass: 212.09094026
• SMILES: n1(c(=O)n(c(=O)c(c1N)N=O)CC)CC
• Canonical SMILES: O=Nc1c(N)n(CC)c(=O)n(c1=O)CC
• InChI: InChI=1S/C8H12N4O3/c1-3-11-6(9)5(10-15)7(13)12(4-2)8(11)14/h3-4,9H2,1-2H3
• InChIKey: GAZDRRFBKXZFCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,3-diethyl-5-nitroso-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1,3-diethyl-5-nitrosopyrimidine-2,4-dione
• Synonyms: 6-Amino-1,3-diethyl-5-nitrosopyrimidine-2,4(1H,3H)-dione; 6-Amino-1,3-diethyl-5-nitroso-2,4(1H,3H)-pyrimidinedione; NSC 677517; 1,3-Diethyl-5-nitroso-6-aminouracil; 6-Amino-1,3-diethyl-5-nitroso-2,4(1H,3H)-pyrimidinedione

Database IDs

• CAS Number: 89073-60-9
• MDL Number: MFCD00091956
• PubChem SID: 162047786
• PubChem CID: 385990

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49496284
• LogD (pH = 7.4): -0.49496284
• Log P: -0.49496284
• Molar Refractivity: 61.7416 cm^3
• Polarizability: 19.265966 Å^3
• Polar Surface Area: 96.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMF; DMSO
• Apperance: Pink Solid
• Melting Point: 217-218°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%