2-amino-4-methoxy-6-(pyrrolidin-1-yl)pyrimidine-5-carbaldehyde

• ChemBase ID: 253695
• Molecular Formular: C10H14N4O2
• Molecular Mass: 222.24376
• Monoisotopic Mass: 222.11167571
• SMILES: c1(nc(nc(c1C=O)OC)N)N1CCCC1
• Canonical SMILES: O=Cc1c(OC)nc(nc1N1CCCC1)N
• InChI: InChI=1S/C10H14N4O2/c1-16-9-7(6-15)8(12-10(11)13-9)14-4-2-3-5-14/h6H,2-5H2,1H3,(H2,11,12,13)
• InChIKey: FRIOHBNVLBRJOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methoxy-6-(pyrrolidin-1-yl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-amino-4-methoxy-6-(pyrrolidin-1-yl)pyrimidine-5-carbaldehyde
• Synonyms: 2-amino-4-methoxy-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde

Database IDs

• MDL Number: MFCD09376440
• PubChem SID: 164309605
• PubChem CID: 16227978

CALCULATED PROPERTIES

• Acid pKa: 15.636486
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5847964
• LogD (pH = 7.4): 1.142049
• Log P: 1.1571829
• Molar Refractivity: 63.0125 cm^3
• Polarizability: 21.93432 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.75

Product Information

• Purity: 95%