6-amino-1-benzyl-5-[(3-methoxypropyl)amino]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 229883
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCCCOC)N)Cc1ccccc1
• Canonical SMILES: COCCCNc1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1
• InChI: InChI=1S/C15H20N4O3/c1-22-9-5-8-17-12-13(16)19(15(21)18-14(12)20)10-11-6-3-2-4-7-11/h2-4,6-7,17H,5,8-10,16H2,1H3,(H,18,20,21)
• InChIKey: JKDXBMOZAPGXOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03957729
• PubChem SID: 164285793
• PubChem CID: 2429296

CALCULATED PROPERTIES

• Acid pKa: 9.72319
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.15200122
• LogD (pH = 7.4): 0.15116802
• Log P: 0.15321821
• Molar Refractivity: 92.723 cm^3
• Polarizability: 31.34422 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.575

Product Information

• Purity: 95%