6-amino-1-(2-ethoxyethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 237390
• Molecular Formular: C8H13N3O3
• Molecular Mass: 199.20712
• Monoisotopic Mass: 199.09569129
• SMILES: n1(c(=O)[nH]c(=O)cc1N)CCOCC
• Canonical SMILES: CCOCCn1c(N)cc(=O)[nH]c1=O
• InChI: InChI=1S/C8H13N3O3/c1-2-14-4-3-11-6(9)5-7(12)10-8(11)13/h5H,2-4,9H2,1H3,(H,10,12,13)
• InChIKey: GOXCASKSPSOQIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12079997
• PubChem SID: 164293300
• PubChem CID: 43591147

CALCULATED PROPERTIES

• Acid pKa: 9.665025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8247262
• LogD (pH = 7.4): -0.8253294
• Log P: -0.82298183
• Molar Refractivity: 59.5941 cm^3
• Polarizability: 18.85328 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): -0.62

Product Information

• Purity: 95%