6-amino-1-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 231559
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: n1(c(=O)[nH]c(=O)cc1N)CC
• Canonical SMILES: CCn1c(N)cc(=O)[nH]c1=O
• InChI: InChI=1S/C6H9N3O2/c1-2-9-4(7)3-5(10)8-6(9)11/h3H,2,7H2,1H3,(H,8,10,11)
• InChIKey: QHEMDIZENXAVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-ethyl-3H-pyrimidine-2,4-dione
• Synonyms: 6-Amino-1-ethyl-1H-pyrimidine-2,4-dione

Database IDs

• CAS Number: 41862-09-3
• MDL Number: MFCD00091925
• PubChem SID: 164287469
• PubChem CID: 853899

CALCULATED PROPERTIES

• Acid pKa: 9.969337
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7778421
• LogD (pH = 7.4): -0.77718514
• Log P: -0.77600634
• Molar Refractivity: 48.5506 cm^3
• Polarizability: 14.46144 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): -0.798

Product Information

• Purity: 95%