5-(aminomethyl)-2-(propan-2-yl)pyrimidin-4-amine

• ChemBase ID: 277066
• Molecular Formular: C8H14N4
• Molecular Mass: 166.22356
• Monoisotopic Mass: 166.12184647
• SMILES: n1c(c(cnc1C(C)C)CN)N
• Canonical SMILES: NCc1cnc(nc1N)C(C)C
• InChI: InChI=1S/C8H14N4/c1-5(2)8-11-4-6(3-9)7(10)12-8/h4-5H,3,9H2,1-2H3,(H2,10,11,12)
• InChIKey: FNXMRAUHPNOZMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-2-(propan-2-yl)pyrimidin-4-amine
• IUPAC Traditional name: 5-(aminomethyl)-2-isopropylpyrimidin-4-amine
• Synonyms: 5-(aminomethyl)-2-isopropylpyrimidin-4-amine

Database IDs

• MDL Number: MFCD19686309
• PubChem SID: 164332976
• PubChem CID: 54594475

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0937452
• LogD (pH = 7.4): -0.40142816
• Log P: 0.71814054
• Molar Refractivity: 50.0354 cm^3
• Polarizability: 18.483969 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.55

Product Information

• Purity: 95%