2-amino-4-hydroxy-6-(morpholin-4-yl)pyrimidine-5-carbonitrile

• ChemBase ID: 253799
• Molecular Formular: C9H11N5O2
• Molecular Mass: 221.21594
• Monoisotopic Mass: 221.09127462
• SMILES: c1(nc(nc(c1C#N)O)N)N1CCOCC1
• Canonical SMILES: N#Cc1c(O)nc(nc1N1CCOCC1)N
• InChI: InChI=1S/C9H11N5O2/c10-5-6-7(12-9(11)13-8(6)15)14-1-3-16-4-2-14/h1-4H2,(H3,11,12,13,15)
• InChIKey: LZANAKURZDJLJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-hydroxy-6-(morpholin-4-yl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 2-amino-4-hydroxy-6-(morpholin-4-yl)pyrimidine-5-carbonitrile
• Synonyms: 2-amino-4-hydroxy-6-morpholin-4-ylpyrimidine-5-carbonitrile

Database IDs

• MDL Number: MFCD07761709
• PubChem SID: 164309709
• PubChem CID: 12629802

CALCULATED PROPERTIES

• Acid pKa: 11.309361
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.53058314
• LogD (pH = 7.4): 0.5305321
• Log P: 0.5305849
• Molar Refractivity: 59.2013 cm^3
• Polarizability: 20.704687 Å^3
• Polar Surface Area: 108.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.52

Product Information

• Purity: 95%