2,6-diamino-3,4-dihydropyrimidin-4-one

• ChemBase ID: 83750
• Molecular Formular: C4H6N4O
• Molecular Mass: 126.11664
• Monoisotopic Mass: 126.05416083
• SMILES: n1c([nH]c(=O)cc1N)N
• Canonical SMILES: Nc1nc(N)[nH]c(=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-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2,6-diamino-4(3H)-pyrimidinone
• Synonyms: 2,6-Diamino-3,4-dihydropyrimidin-4-one

Database IDs

• MDL Number: MFCD00043013
• PubChem SID: 162070867
• PubChem CID: 2944

CALCULATED PROPERTIES

• Acid pKa: 11.356904
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5215437
• LogD (pH = 7.4): -1.2906235
• Log P: -1.2866622
• Molar Refractivity: 41.0845 cm^3
• Polarizability: 11.431683 Å^3
• Polar Surface Area: 93.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant