6-amino-2-(morpholin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 60980
• Molecular Formular: C8H12N4O2
• Molecular Mass: 196.20648
• Monoisotopic Mass: 196.09602564
• SMILES: c1(nc(cc(=O)[nH]1)N)N1CCOCC1
• Canonical SMILES: Nc1nc([nH]c(=O)c1)N1CCOCC1
• InChI: InChI=1S/C8H12N4O2/c9-6-5-7(13)11-8(10-6)12-1-3-14-4-2-12/h5H,1-4H2,(H3,9,10,11,13)
• InChIKey: JJFFKGGLLRRJCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(morpholin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-amino-2-(morpholin-4-yl)-3H-pyrimidin-4-one
• Synonyms: 6-Amino-2-morpholin-4-ylpyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD06754862
• PubChem SID: 162026721
• PubChem CID: 13552353

CALCULATED PROPERTIES

• Acid pKa: 11.264308
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.110426
• LogD (pH = 7.4): -0.96779436
• Log P: -0.9655771
• Molar Refractivity: 60.2283 cm^3
• Polarizability: 18.75781 Å^3
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false