5H,6H-imidazo[1,2-c]pyrimidin-5-one

• ChemBase ID: 131766
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: c1c[nH]c(=O)n2c1ncc2
• Canonical SMILES: O=c1[nH]ccc2n1ccn2
• InChI: InChI=1S/C6H5N3O/c10-6-8-2-1-5-7-3-4-9(5)6/h1-4H,(H,8,10)
• InChIKey: GICKXGZWALFYHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H-imidazo[1,2-c]pyrimidin-5-one
• IUPAC Traditional name: ethenocytosine
• Synonyms: 3,N4-Ethenocytosine

Database IDs

• CAS Number: 55662-66-3
• MDL Number: MFCD00056907
• PubChem SID: 24894616; 162226043
• PubChem CID: 124300

CALCULATED PROPERTIES

• Acid pKa: 10.992641
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.07139716
• LogD (pH = 7.4): -0.07149729
• Log P: -0.071394674
• Molar Refractivity: 34.6613 cm^3
• Polarizability: 12.993162 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3