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

• ChemBase ID: 230364
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCCCO)N)Cc1ccccc1
• Canonical SMILES: OCCCNc1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1
• InChI: InChI=1S/C14H18N4O3/c15-12-11(16-7-4-8-19)13(20)17-14(21)18(12)9-10-5-2-1-3-6-10/h1-3,5-6,16,19H,4,7-9,15H2,(H,17,20,21)
• InChIKey: LVWWXUCAQXTOPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03965299
• PubChem SID: 164286274
• PubChem CID: 2386139

CALCULATED PROPERTIES

• Acid pKa: 9.723189
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.49069443
• LogD (pH = 7.4): -0.491953
• Log P: -0.4899083
• Molar Refractivity: 87.9718 cm^3
• Polarizability: 29.441072 Å^3
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): -0.037

Product Information

• Purity: 95%