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

• ChemBase ID: 115416
• Molecular Formular: C9H13N3O3
• Molecular Mass: 211.21782
• Monoisotopic Mass: 211.09569129
• SMILES: n1(c(c(c(=O)n(c1=O)C)C(=O)CC)N)C
• Canonical SMILES: CCC(=O)c1c(N)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C9H13N3O3/c1-4-5(13)6-7(10)11(2)9(15)12(3)8(6)14/h4,10H2,1-3H3
• InChIKey: BZXVYFPTULQECE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,3-dimethyl-5-propanoyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1,3-dimethyl-5-propanoylpyrimidine-2,4-dione
• Synonyms: 6-amino-1,3-dimethyl-5-propionylpyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD16652888
• PubChem SID: 162100721
• PubChem CID: 33677197

CALCULATED PROPERTIES

• Acid pKa: 18.549889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29182458
• LogD (pH = 7.4): -0.2917349
• Log P: -0.29173374
• Molar Refractivity: 62.951 cm^3
• Polarizability: 20.070515 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.925

Product Information

• Purity: 95+%