4-[4-(2-methylpropyl)phenyl]pyrimidin-2-amine

• ChemBase ID: 77070
• Molecular Formular: C14H17N3
• Molecular Mass: 227.30488
• Monoisotopic Mass: 227.14224756
• SMILES: n1c(nccc1c1ccc(cc1)CC(C)C)N
• Canonical SMILES: CC(Cc1ccc(cc1)c1ccnc(n1)N)C
• InChI: InChI=1S/C14H17N3/c1-10(2)9-11-3-5-12(6-4-11)13-7-8-16-14(15)17-13/h3-8,10H,9H2,1-2H3,(H2,15,16,17)
• InChIKey: WWJXSHWLDMNHHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methylpropyl)phenyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[4-(2-methylpropyl)phenyl]pyrimidin-2-amine
• Synonyms: 4-(4-Isobutylphenyl)pyrimidin-2-amine; 2-Amino-4-(4-isobutylphenyl)pyrimidine

Database IDs

• PubChem SID: 162104331
• PubChem CID: 26370432

CALCULATED PROPERTIES

• Acid pKa: 16.544209
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6019201
• LogD (pH = 7.4): 3.6219866
• Log P: 3.6222491
• Molar Refractivity: 70.9247 cm^3
• Polarizability: 27.981897 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant