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

• ChemBase ID: 277898
• Molecular Formular: C8H12N4O
• Molecular Mass: 180.20708
• Monoisotopic Mass: 180.10111102
• SMILES: c1(nc(ncc1N)C(C)C)C(=O)N
• Canonical SMILES: CC(c1ncc(c(n1)C(=O)N)N)C
• InChI: InChI=1S/C8H12N4O/c1-4(2)8-11-3-5(9)6(12-8)7(10)13/h3-4H,9H2,1-2H3,(H2,10,13)
• InChIKey: ONFALOQKYMONOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16688838
• PubChem SID: 164333808
• PubChem CID: 54594789

CALCULATED PROPERTIES

• Acid pKa: 13.962611
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7744171
• LogD (pH = 7.4): 0.77442676
• Log P: 0.77442694
• Molar Refractivity: 49.9549 cm^3
• Polarizability: 18.009594 Å^3
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.997

Product Information

• Purity: 95%