N-[(3-methoxyphenyl)methyl]pyrimidin-4-amine

• ChemBase ID: 235715
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: n1c(NCc2cc(OC)ccc2)ccnc1
• Canonical SMILES: COc1cccc(c1)CNc1ccncn1
• InChI: InChI=1S/C12H13N3O/c1-16-11-4-2-3-10(7-11)8-14-12-5-6-13-9-15-12/h2-7,9H,8H2,1H3,(H,13,14,15)
• InChIKey: GONPMNIVXCLUJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]pyrimidin-4-amine
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]pyrimidin-4-amine
• Synonyms: N-[(3-methoxyphenyl)methyl]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD14605616
• PubChem SID: 164291625
• PubChem CID: 61253392

CALCULATED PROPERTIES

• Acid pKa: 18.824253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4623376
• LogD (pH = 7.4): 1.6800685
• Log P: 1.6837729
• Molar Refractivity: 64.3054 cm^3
• Polarizability: 23.622059 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.866

Product Information

• Purity: 95%