N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-2-amine

• ChemBase ID: 222082
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: c1(ncccn1)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNc2ncccn2)ccc1OC
• InChI: InChI=1S/C14H17N3O2/c1-18-12-5-4-11(10-13(12)19-2)6-9-17-14-15-7-3-8-16-14/h3-5,7-8,10H,6,9H2,1-2H3,(H,15,16,17)
• InChIKey: UIUHVCSJSCMQON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-2-amine

Database IDs

• PubChem SID: 164277992
• PubChem CID: 29560700

CALCULATED PROPERTIES

• Acid pKa: 15.70393
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8955983
• LogD (pH = 7.4): 1.8990473
• Log P: 1.8990914
• Molar Refractivity: 75.1561 cm^3
• Polarizability: 27.915773 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds