tert-butyl 4-[5-(aminomethyl)pyrimidin-2-yl]piperazine-1-carboxylate

• ChemBase ID: 803607
• Molecular Formular: C14H23N5O2
• Molecular Mass: 293.36472
• Monoisotopic Mass: 293.185175
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)c1ncc(cn1)CN
• Canonical SMILES: NCc1cnc(nc1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23N5O2/c1-14(2,3)21-13(20)19-6-4-18(5-7-19)12-16-9-11(8-15)10-17-12/h9-10H,4-8,15H2,1-3H3
• InChIKey: VHQUWEPZINCGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[5-(aminomethyl)pyrimidin-2-yl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[5-(aminomethyl)pyrimidin-2-yl]piperazine-1-carboxylate
• Synonyms: 4-(5-AMINOMETHYL-PYRIMIDIN-2-YL)-PIPERAZINE-1-CARBOXYLIC ACIDTERT-BUTYL ESTER

Database IDs

• CAS Number: 944899-79-0

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1898406
• LogD (pH = 7.4): -0.8625587
• Log P: 0.7095985
• Molar Refractivity: 81.3208 cm^3
• Polarizability: 30.813906 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%