4,6-bis(2H3)methoxypyrimidin-2-amine

• ChemBase ID: 160021
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: c1c(nc(nc1OC)N)OC
• Canonical SMILES: COc1cc(OC)nc(n1)N
• InChI: InChI=1S/C6H9N3O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)
• InChIKey: LVFRCHIUUKWBLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-bis(^2H₃)methoxypyrimidin-2-amine
• IUPAC Traditional name: 4,6-bis(^2H₃)methoxypyrimidin-2-amine
• Synonyms: 4,6-Dimethoxy-2-aminopyrimidine-d6; 4,6-Dimethoxy-2-pyrimidinamine-d6; 2-Amino-4,6-dimethoxypyrimidine-d6

Database IDs

• CAS Number: 1219803-92-5
• PubChem SID: 162254156
• PubChem CID: 71313201

CALCULATED PROPERTIES

• Acid pKa: 15.727736
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.71102506
• LogD (pH = 7.4): 0.7723264
• Log P: 0.773168
• Molar Refractivity: 40.9221 cm^3
• Polarizability: 14.790873 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White