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

• ChemBase ID: 229886
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCCOC)N)Cc1ccccc1
• Canonical SMILES: COCCNc1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1
• InChI: InChI=1S/C14H18N4O3/c1-21-8-7-16-11-12(15)18(14(20)17-13(11)19)9-10-5-3-2-4-6-10/h2-6,16H,7-9,15H2,1H3,(H,17,19,20)
• InChIKey: AYHQTOVLVMFQQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03957731
• PubChem SID: 164285796
• PubChem CID: 2429298

CALCULATED PROPERTIES

• Acid pKa: 9.722825
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.09270742
• LogD (pH = 7.4): 0.09121506
• Log P: 0.09325846
• Molar Refractivity: 87.8576 cm^3
• Polarizability: 29.511072 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.217

Product Information

• Purity: 95%