6-amino-1-ethyl-5-(ethylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 267523
• Molecular Formular: C8H14N4O2
• Molecular Mass: 198.22236
• Monoisotopic Mass: 198.11167571
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCC)N)CC
• Canonical SMILES: CCNc1c(=O)[nH]c(=O)n(c1N)CC
• InChI: InChI=1S/C8H14N4O2/c1-3-10-5-6(9)12(4-2)8(14)11-7(5)13/h10H,3-4,9H2,1-2H3,(H,11,13,14)
• InChIKey: YHHAZWRUFLWOJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12761684
• PubChem SID: 164323433
• PubChem CID: 47003040

CALCULATED PROPERTIES

• Acid pKa: 9.732652
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8719442
• LogD (pH = 7.4): -0.872631
• Log P: -0.87062323
• Molar Refractivity: 61.6987 cm^3
• Polarizability: 19.26714 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): -0.352

Product Information

• Purity: 95%