6-amino-1-butyl-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 230718
• Molecular Formular: C9H15N3O2
• Molecular Mass: 197.2343
• Monoisotopic Mass: 197.11642674
• SMILES: c1(=O)n(c(cc(=O)n1C)N)CCCC
• Canonical SMILES: Cn1c(=O)n(CCCC)c(cc1=O)N
• InChI: InChI=1S/C9H15N3O2/c1-3-4-5-12-7(10)6-8(13)11(2)9(12)14/h6H,3-5,10H2,1-2H3
• InChIKey: MKJULKCPESFFJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-butyl-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-butyl-3-methylpyrimidine-2,4-dione
• Synonyms: 6-Amino-1-butyl-3-methyl-1H-pyrimidine-2,4-dione

Database IDs

• CAS Number: 53681-50-8
• MDL Number: MFCD03480191
• PubChem SID: 164286628
• PubChem CID: 2357152

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41301796
• LogD (pH = 7.4): 0.4147388
• Log P: 0.4147608
• Molar Refractivity: 62.5723 cm^3
• Polarizability: 19.9345 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 0.816

Product Information

• Purity: 95%