4-amino-2-(propan-2-yl)pyrimidine-5-carbaldehyde

• ChemBase ID: 275066
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: n1c(ncc(c1N)C=O)C(C)C
• Canonical SMILES: O=Cc1cnc(nc1N)C(C)C
• InChI: InChI=1S/C8H11N3O/c1-5(2)8-10-3-6(4-12)7(9)11-8/h3-5H,1-2H3,(H2,9,10,11)
• InChIKey: CVGGYGXSJRROCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(propan-2-yl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-amino-2-isopropylpyrimidine-5-carbaldehyde
• Synonyms: 4-amino-2-isopropylpyrimidine-5-carbaldehyde

Database IDs

• MDL Number: MFCD18839082
• PubChem SID: 164330976
• PubChem CID: 54593508

CALCULATED PROPERTIES

• Acid pKa: 18.97757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7842381
• LogD (pH = 7.4): 1.941347
• Log P: 1.9437816
• Molar Refractivity: 48.146 cm^3
• Polarizability: 17.036697 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.624

Product Information

• Purity: 95%