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

• ChemBase ID: 115417
• Molecular Formular: C10H15N3O3
• Molecular Mass: 225.2444
• Monoisotopic Mass: 225.11134136
• SMILES: n1(c(c(c(=O)n(c1=O)C)C(=O)CCC)N)C
• Canonical SMILES: CCCC(=O)c1c(N)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C10H15N3O3/c1-4-5-6(14)7-8(11)12(2)10(16)13(3)9(7)15/h4-5,11H2,1-3H3
• InChIKey: PTSGVVTYAOAWIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-butanoyl-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-butanoyl-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-amino-5-butyryl-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD16652889
• PubChem SID: 162100284
• PubChem CID: 33677201

CALCULATED PROPERTIES

• Acid pKa: 19.199734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1527442
• LogD (pH = 7.4): 0.15283377
• Log P: 0.1528349
• Molar Refractivity: 67.552 cm^3
• Polarizability: 21.893147 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.483

Product Information

• Purity: 95+%