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

• ChemBase ID: 147623
• Molecular Formular: C6H7FN2O2
• Molecular Mass: 158.1303832
• Monoisotopic Mass: 158.04915569
• SMILES: Cn1cc(c(=O)n(c1=O)C)F
• Canonical SMILES: O=c1n(C)cc(c(=O)n1C)F
• InChI: InChI=1S/C6H7FN2O2/c1-8-3-4(7)5(10)9(2)6(8)11/h3H,1-2H3
• InChIKey: DDEWVRFHURYTHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-fluoro-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 1,3-Dimethyl-5-fluorouracil; 2,4-Dihydroxy-1,3-dimethyl-5-fluoropyrimidine; 5-Fluoro-1,3-dimethyluracil; 1,3-二甲基-5-氟尿嘧啶; 2,4-二羟基-1,3-二甲基-5-氟嘧啶; 5-氟-1,3-二甲基尿嘧啶

Database IDs

• CAS Number: 3013-92-1
• MDL Number: MFCD00192176
• Beilstein Number: 880396
• PubChem SID: 162241810; 24865410
• PubChem CID: 342609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.20849596
• LogD (pH = 7.4): -0.20849596
• Log P: -0.20849596
• Molar Refractivity: 35.9656 cm^3
• Polarizability: 13.155146 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C6H7FN2O2

DETAILS

Sigma Aldrich - 406864

Packaging
10 g in glass bottle