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

• ChemBase ID: 85709
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: n1(c(=O)n(c(=O)cc1N)C)C
• Canonical SMILES: Nc1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C6H9N3O2/c1-8-4(7)3-5(10)9(2)6(8)11/h3H,7H2,1-2H3
• InChIKey: VFGRNTYELNYSKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: uracil, 6-amino-1,3-dimethyl-
• Synonyms: 6-Amino-1,3-dimethyluracil; 6-amino-1,3-dimethylpyrimidine-2,4(1H,3H)-dione; 6-Amino-1,3-dimethyluracil; 6-Amino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione; 1,3-二甲基-6-氨基脲嘧啶

Database IDs

• CAS Number: 6642-31-5
• EC Number: 229-662-0
• MDL Number: MFCD00006552
• PubChem SID: 162072825; 24890957
• PubChem CID: 81152

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9091382
• LogD (pH = 7.4): -0.9091382
• Log P: -0.9091382
• Molar Refractivity: 48.6987 cm^3
• Polarizability: 14.46144 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295 °C (dec.)(lit.); 295°C

Safety Information

• RTECS: YQ8755000
• German water hazard class: 1

Product Information

• Purity: 95+%; 98%; TECH
• Empirical Formula (Hill Notation): C6H9N3O2

DETAILS

Sigma Aldrich - A52153

Packaging
100 g in poly bottle