5-(morpholin-4-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 273810
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)N1CCOCC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1N1CCOCC1
• InChI: InChI=1S/C8H11N3O3/c12-7-6(5-9-8(13)10-7)11-1-3-14-4-2-11/h5H,1-4H2,(H2,9,10,12,13)
• InChIKey: SIVJYKAWVLZRSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(morpholin-4-yl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-(morpholin-4-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD00233546
• PubChem SID: 164329720
• PubChem CID: 687702

CALCULATED PROPERTIES

• Acid pKa: 9.520215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1426704
• LogD (pH = 7.4): -1.1454171
• Log P: -1.1421684
• Molar Refractivity: 48.738 cm^3
• Polarizability: 18.151237 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 304 - 306°C
• Hydrophobicity(logP): -1.295

Product Information

• Purity: 95%