6-amino-5-(2,2-diethoxyethyl)pyrimidin-4-ol

• ChemBase ID: 160005
• Molecular Formular: C10H17N3O3
• Molecular Mass: 227.26028
• Monoisotopic Mass: 227.12699142
• SMILES: c1(ncnc(c1CC(OCC)OCC)N)O
• Canonical SMILES: CCOC(Cc1c(N)ncnc1O)OCC
• InChI: InChI=1S/C10H17N3O3/c1-3-15-8(16-4-2)5-7-9(11)12-6-13-10(7)14/h6,8H,3-5H2,1-2H3,(H3,11,12,13,14)
• InChIKey: DLABUHZHXFNKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-(2,2-diethoxyethyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-amino-5-(2,2-diethoxyethyl)pyrimidin-4-ol
• Synonyms: 6-Amino-5-(2,2-diethoxyethyl)-4(3H)-pyrimidinone; 6-Amino-5-(2,2-diethoxyethyl)pyrimidin-4-ol; NSC 59250; 6-Amino-5(2,2-diethoxyethyl)-4-hydroxy Pyrimidine

Database IDs

• CAS Number: 7400-06-8
• PubChem SID: 162254140
• PubChem CID: 246328

CALCULATED PROPERTIES

• Acid pKa: 12.302542
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0338776
• LogD (pH = 7.4): 1.034402
• Log P: 1.0344142
• Molar Refractivity: 61.7414 cm^3
• Polarizability: 22.699844 Å^3
• Polar Surface Area: 90.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid
• Melting Point: 193-196°C

Safety Information

• Storage Condition: -20°C Freezer