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

• ChemBase ID: 37154
• Molecular Formular: C8H12N4O2
• Molecular Mass: 196.20648
• Monoisotopic Mass: 196.09602564
• SMILES: n1c(cc(=O)[nH]c1N)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(=O)[nH]1)N1CCOCC1
• InChI: InChI=1S/C8H12N4O2/c9-8-10-6(5-7(13)11-8)12-1-3-14-4-2-12/h5H,1-4H2,(H3,9,10,11,13)
• InChIKey: HRJPJKYVYIRMPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04221978
• PubChem SID: 161000461
• PubChem CID: 1532135

CALCULATED PROPERTIES

• Acid pKa: 11.353148
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8680741
• LogD (pH = 7.4): -0.6923561
• Log P: -0.6895343
• 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