2,6-diamino-5-bromo-3,4-dihydropyrimidin-4-one

• ChemBase ID: 162845
• Molecular Formular: C4H5BrN4O
• Molecular Mass: 205.0127
• Monoisotopic Mass: 203.9646728
• SMILES: c1(=O)[nH]c(nc(c1Br)N)N
• Canonical SMILES: Nc1nc(N)[nH]c(=O)c1Br
• InChI: InChI=1S/C4H5BrN4O/c5-1-2(6)8-4(7)9-3(1)10/h(H5,6,7,8,9,10)
• InChIKey: NLKHCTSHGBTJTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-5-bromo-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2,6-diamino-5-bromo-3H-pyrimidin-4-one
• Synonyms: 2,4-Diamino-6-hydroxy-5-bromopyrimidine; 2,6-Diamino-5-bromo-4(3H)-pyrimidinone; NSC 40393; NSC 67304; NSC 9303; 5-Bromo-2,4-diamino-6-hydroxypyrimidine

Database IDs

• CAS Number: 6312-72-7
• PubChem SID: 162256980
• PubChem CID: 80577

CALCULATED PROPERTIES

• Acid pKa: 9.992213
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.47966725
• LogD (pH = 7.4): -0.4623937
• Log P: -0.46116856
• Molar Refractivity: 48.6938 cm^3
• Polarizability: 14.458558 Å^3
• Polar Surface Area: 93.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 252-254°C

Safety Information

• Storage Condition: Refrigerator