N-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-amine

• ChemBase ID: 235714
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: n1c(NCc2cc(c(cc2)OC)OC)ccnc1
• Canonical SMILES: COc1cc(CNc2ccncn2)ccc1OC
• InChI: InChI=1S/C13H15N3O2/c1-17-11-4-3-10(7-12(11)18-2)8-15-13-5-6-14-9-16-13/h3-7,9H,8H2,1-2H3,(H,14,15,16)
• InChIKey: LDULTEAGAXEHQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13321718
• PubChem SID: 164291624
• PubChem CID: 61253381

CALCULATED PROPERTIES

• Acid pKa: 18.824045
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3046664
• LogD (pH = 7.4): 1.5223973
• Log P: 1.5261017
• Molar Refractivity: 70.7686 cm^3
• Polarizability: 26.145933 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.605

Product Information

• Purity: 95%