2,6-diamino-1,4-dihydropyrimidin-4-one

• ChemBase ID: 166816
• Molecular Formular: C4H6N4O
• Molecular Mass: 126.11664
• Monoisotopic Mass: 126.05416083
• SMILES: n1c(=O)cc([nH]c1N)N
• Canonical SMILES: Nc1[nH]c(N)nc(=O)c1
• InChI: InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)
• InChIKey: SWELIMKTDYHAOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-1,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-aminoisocytosine
• Synonyms: 2,6-Diamino-4(1H)-pyrimidinone; 2,6-Diaminopyrimidin-4-one; 6-Aminoisocytosine; NSC 44914; NSC 680818; NSC 9302; 2,4-Diamino-6-hydroxypyrimidine; 2,6-Diaminopyrimidin-4(1H)-one

Database IDs

• CAS Number: 56-06-4
• MDL Number: MFCD00043013
• PubChem SID: 162260949
• PubChem CID: 2944

CALCULATED PROPERTIES

• Acid pKa: 15.844145
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6276968
• LogD (pH = 7.4): -1.6276659
• Log P: -1.6276655
• Molar Refractivity: 40.8845 cm^3
• Polarizability: 11.431683 Å^3
• Polar Surface Area: 93.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Pale Yellow Solid
• Melting Point: >275°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 96%