N-(furan-2-ylmethyl)-6-methylpyrimidin-4-amine

• ChemBase ID: 235363
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1c(cc(nc1)C)NCc1occc1
• Canonical SMILES: Cc1ncnc(c1)NCc1ccco1
• InChI: InChI=1S/C10H11N3O/c1-8-5-10(13-7-12-8)11-6-9-3-2-4-14-9/h2-5,7H,6H2,1H3,(H,11,12,13)
• InChIKey: NBKNIZKSVNHJNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-6-methylpyrimidin-4-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-6-methylpyrimidin-4-amine
• Synonyms: N-(furan-2-ylmethyl)-6-methylpyrimidin-4-amine

Database IDs

• MDL Number: MFCD01530258
• PubChem SID: 164291273
• PubChem CID: 722680

CALCULATED PROPERTIES

• Acid pKa: 17.588846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4091959
• LogD (pH = 7.4): 1.0152404
• Log P: 1.033061
• Molar Refractivity: 54.8246 cm^3
• Polarizability: 19.74271 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.622

Product Information

• Purity: 95%