6-amino-5-(benzylamino)-1-(2-methoxyethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 229874
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCc1ccccc1)N)CCOC
• Canonical SMILES: COCCn1c(N)c(NCc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C14H18N4O3/c1-21-8-7-18-12(15)11(13(19)17-14(18)20)16-9-10-5-3-2-4-6-10/h2-6,16H,7-9,15H2,1H3,(H,17,19,20)
• InChIKey: FGUMUZKTCACZCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-(benzylamino)-1-(2-methoxyethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-(benzylamino)-1-(2-methoxyethyl)-3H-pyrimidine-2,4-dione
• Synonyms: 6-Amino-5-benzylamino-1-(2-methoxy-ethyl)-1H-pyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD03957583
• PubChem SID: 164285784
• PubChem CID: 2429003

CALCULATED PROPERTIES

• Acid pKa: 9.427216
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.0926533
• LogD (pH = 7.4): 0.0892378
• Log P: 0.09325846
• Molar Refractivity: 87.8576 cm^3
• Polarizability: 29.511189 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 0.216

Product Information

• Purity: 95%