6-amino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-diol

• ChemBase ID: 108472
• Molecular Formular: C6H13N3O2
• Molecular Mass: 159.18632
• Monoisotopic Mass: 159.10077667
• SMILES: CN1C(O)C=C(N)N(C)C1O
• Canonical SMILES: OC1C=C(N)N(C(N1C)O)C
• InChI: InChI=1S/C6H13N3O2/c1-8-4(7)3-5(10)9(2)6(8)11/h3,5-6,10-11H,7H2,1-2H3
• InChIKey: KJJRBNMVQUJXKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-diol
• IUPAC Traditional name: 6-amino-1,3-dimethyl-2,4-dihydropyrimidine-2,4-diol
• Synonyms: 4-AMINO-1,3-DIMETHYL-2,6-DIHYDROXYPYRIMIDINE

Database IDs

• PubChem SID: 162106160
• PubChem CID: 44135365

CALCULATED PROPERTIES

• Acid pKa: 11.821939
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.38602945
• LogD (pH = 7.4): -0.36297154
• Log P: -0.36265284
• Molar Refractivity: 51.3834 cm^3
• Polarizability: 15.89968 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207477

MP Biomedicals Rare Chemical collection