2-[2-(propan-2-yl)pyrimidin-5-yl]ethan-1-amine

• ChemBase ID: 245739
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: c1(ncc(cn1)CCN)C(C)C
• Canonical SMILES: NCCc1cnc(nc1)C(C)C
• InChI: InChI=1S/C9H15N3/c1-7(2)9-11-5-8(3-4-10)6-12-9/h5-7H,3-4,10H2,1-2H3
• InChIKey: GKJVOJSTXXAMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)pyrimidin-5-yl]ethan-1-amine
• IUPAC Traditional name: 2-(2-isopropylpyrimidin-5-yl)ethanamine
• Synonyms: 2-[2-(propan-2-yl)pyrimidin-5-yl]ethan-1-amine

Database IDs

• MDL Number: MFCD10697326
• PubChem SID: 164301649
• PubChem CID: 62757902

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0180914
• LogD (pH = 7.4): -1.0567877
• Log P: 1.146778
• Molar Refractivity: 49.7765 cm^3
• Polarizability: 19.118908 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.406

Product Information

• Purity: 95%