6-amino-1-benzyl-5-(propylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 229904
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCCC)N)Cc1ccccc1
• Canonical SMILES: CCCNc1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1
• InChI: InChI=1S/C14H18N4O2/c1-2-8-16-11-12(15)18(14(20)17-13(11)19)9-10-6-4-3-5-7-10/h3-7,16H,2,8-9,15H2,1H3,(H,17,19,20)
• InChIKey: GNRVAJOIWMSZEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-benzyl-5-(propylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-benzyl-5-(propylamino)-3H-pyrimidine-2,4-dione
• Synonyms: 6-Amino-1-benzyl-5-propylamino-1H-pyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD02167430
• PubChem SID: 164285814
• PubChem CID: 2386092

CALCULATED PROPERTIES

• Acid pKa: 9.723203
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0179491
• LogD (pH = 7.4): 1.0175091
• Log P: 1.0195643
• Molar Refractivity: 86.0867 cm^3
• Polarizability: 28.791117 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 1.416

Product Information

• Purity: 95%