2-(4-methylpiperazin-1-yl)pyrimidine-5-carbaldehyde

• ChemBase ID: 236405
• Molecular Formular: C10H14N4O
• Molecular Mass: 206.24436
• Monoisotopic Mass: 206.11676109
• SMILES: c1(N2CCN(CC2)C)ncc(cn1)C=O
• Canonical SMILES: O=Cc1cnc(nc1)N1CCN(CC1)C
• InChI: InChI=1S/C10H14N4O/c1-13-2-4-14(5-3-13)10-11-6-9(8-15)7-12-10/h6-8H,2-5H2,1H3
• InChIKey: UTMACIFKHRQZSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)pyrimidine-5-carbaldehyde
• Synonyms: 2-(4-methylpiperazin-1-yl)pyrimidine-5-carbaldehyde

Database IDs

• MDL Number: MFCD16868750
• PubChem SID: 164292315
• PubChem CID: 62756933

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.60911983
• LogD (pH = 7.4): 0.34884363
• Log P: 0.39618725
• Molar Refractivity: 59.731 cm^3
• Polarizability: 21.593956 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 0.401

Product Information

• Purity: 95%