1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 69642
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1(c(=O)n(c(=O)cc1)C)C
• Canonical SMILES: Cn1ccc(=O)n(c1=O)C
• InChI: InChI=1S/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H3
• InChIKey: JSDBKAHWADVXFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1,3-dimethyluracil
• Synonyms: 1,3-Dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione; 1,3-Dimethyl-2,4(1H,3H)-pyrimidinedione; 1,3-Dimethyluracil; 1,3-Dimethyluracil; 2,4-Dihydroxy-1,3-dimethylpyrimidine; 1,3-dimethylpyrimidine-2,4(1H,3H)-dione; 1,3-二甲基-2,4(1H,3H)-嘧啶二酮; 1,3-二甲基-2,4-嘧啶二酮; 1,3-二甲基脲嘧啶

Database IDs

• CAS Number: 874-14-6
• EC Number: 212-856-4
• MDL Number: MFCD00038065
• Beilstein Number: 124074
• PubChem SID: 24861711; 162035368
• PubChem CID: 70122

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.40793887
• LogD (pH = 7.4): -0.40793887
• Log P: -0.40793887
• Molar Refractivity: 35.7627 cm^3
• Polarizability: 13.29664 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 122°C; 119-122 °C(lit.)
• Hydrophobicity(logP): -0.544

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C6H8N2O2

DETAILS

MP Biomedicals - 02157845

Crystalline

MP Biomedicals - 05210298

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 349801

Packaging
5 g in glass bottle