2-amino-4-methoxy-6-(morpholin-4-yl)pyrimidine-5-carbaldehyde

• ChemBase ID: 253784
• Molecular Formular: C10H14N4O3
• Molecular Mass: 238.24316
• Monoisotopic Mass: 238.10659033
• SMILES: c1(nc(nc(c1C=O)OC)N)N1CCOCC1
• Canonical SMILES: O=Cc1c(OC)nc(nc1N1CCOCC1)N
• InChI: InChI=1S/C10H14N4O3/c1-16-9-7(6-15)8(12-10(11)13-9)14-2-4-17-5-3-14/h6H,2-5H2,1H3,(H2,11,12,13)
• InChIKey: ZWDVGBAIHWYPER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09396742
• PubChem SID: 164309694
• PubChem CID: 22110115

CALCULATED PROPERTIES

• Acid pKa: 15.632037
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.00995097
• LogD (pH = 7.4): 0.5191251
• Log P: 0.5328851
• Molar Refractivity: 64.546 cm^3
• Polarizability: 22.677849 Å^3
• Polar Surface Area: 90.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.72

Product Information

• Purity: 95%