4-butylpyrimidin-2-amine

• ChemBase ID: 244251
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: c1(nc(ccn1)CCCC)N
• Canonical SMILES: CCCCc1ccnc(n1)N
• InChI: InChI=1S/C8H13N3/c1-2-3-4-7-5-6-10-8(9)11-7/h5-6H,2-4H2,1H3,(H2,9,10,11)
• InChIKey: KSNSIPKCSJTVKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butylpyrimidin-2-amine
• IUPAC Traditional name: 4-butylpyrimidin-2-amine
• Synonyms: 4-butylpyrimidin-2-amine

Database IDs

• MDL Number: MFCD20694036
• PubChem SID: 164300161
• PubChem CID: 68303122

CALCULATED PROPERTIES

• Acid pKa: 16.789288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5899009
• LogD (pH = 7.4): 1.6202372
• Log P: 1.6206388
• Molar Refractivity: 45.7891 cm^3
• Polarizability: 16.963562 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.762

Product Information

• Purity: 95%