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

• ChemBase ID: 230189
• Molecular Formular: C13H16N4O3
• Molecular Mass: 276.29114
• Monoisotopic Mass: 276.12224039
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCCO)N)Cc1ccccc1
• Canonical SMILES: OCCNc1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1
• InChI: InChI=1S/C13H16N4O3/c14-11-10(15-6-7-18)12(19)16-13(20)17(11)8-9-4-2-1-3-5-9/h1-5,15,18H,6-8,14H2,(H,16,19,20)
• InChIKey: ZRTOQPVGDOSDKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03150844
• PubChem SID: 164286099
• PubChem CID: 3717629

CALCULATED PROPERTIES

• Acid pKa: 9.722825
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.55045205
• LogD (pH = 7.4): -0.55191183
• Log P: -0.54986805
• Molar Refractivity: 83.1064 cm^3
• Polarizability: 27.609825 Å^3
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.406

Product Information

• Purity: 95%