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

• ChemBase ID: 108471
• Molecular Formular: C6H8N4O3
• Molecular Mass: 184.15272
• Monoisotopic Mass: 184.05964014
• SMILES: Cn1c(=O)n(C)c(N)c(N=O)c1=O
• Canonical SMILES: O=Nc1c(N)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C6H8N4O3/c1-9-4(7)3(8-13)5(11)10(2)6(9)12/h7H2,1-2H3
• InChIKey: MGBDANYXBKROBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,3-dimethyl-5-nitroso-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1,3-dimethyl-5-nitrosopyrimidine-2,4-dione
• Synonyms: 4-AMINO-2,6-DIKETO-1,3-DIMETHYL-5-NITROSOPYRIMIDINE; 6-Amino-1,3-dimethyl-5-nitrosouracil; 4-Amino-1,3-dimethyl-2,6-dioxy-5-nitrosopyrimidine; 6-Amino-1,3-dimethyl-5-nitro-2,4(1H,3H)-pyrimidinedione; 6-Amino-1,3-dimethyl-5-nitro-uracil; NSC 99328; 6-Amino-1,3-dimethyl-5-nitrosouracil; 4-AMINO-1,3-DIMETHYL-2,6-DIHYDROXY-5-NITROSOPYRIMIDINE

Database IDs

• CAS Number: 3346-61-0; 6632-68-4
• EC Number: 229-629-0
• MDL Number: MFCD00023799
• PubChem SID: 162094439; 24890906
• PubChem CID: 81133

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2085863
• LogD (pH = 7.4): -1.2085788
• Log P: -1.2085787
• Molar Refractivity: 52.2444 cm^3
• Polarizability: 15.65258 Å^3
• Polar Surface Area: 96.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Bright Pink Solid
• Melting Point: 241-243°C

Safety Information

• RTECS: YQ8780000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 05207476

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05211435

MP Biomedicals Rare Chemical collection

REFERENCES

• Varma, R., et al.: J. Ocular Pharmacol. Ther., 16, 571 (2000)