4-N-butyl-6-chloropyrimidine-4,5-diamine

• ChemBase ID: 114801
• Molecular Formular: C8H13ClN4
• Molecular Mass: 200.66862
• Monoisotopic Mass: 200.08287412
• SMILES: c1(c(ncnc1Cl)NCCCC)N
• Canonical SMILES: CCCCNc1ncnc(c1N)Cl
• InChI: InChI=1S/C8H13ClN4/c1-2-3-4-11-8-6(10)7(9)12-5-13-8/h5H,2-4,10H2,1H3,(H,11,12,13)
• InChIKey: BJTOSXADXKQKEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N-butyl-6-chloropyrimidine-4,5-diamine
• IUPAC Traditional name: 4-N-butyl-6-chloropyrimidine-4,5-diamine
• Synonyms: N'4'-Butyl-6-chloro-pyrimidine-4,5-diamine

Database IDs

• CAS Number: 41259-67-0
• MDL Number: MFCD05858479
• PubChem SID: 162099821
• PubChem CID: 227571

CALCULATED PROPERTIES

• Acid pKa: 19.809093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4345201
• LogD (pH = 7.4): 1.4361453
• Log P: 1.436166
• Molar Refractivity: 57.6697 cm^3
• Polarizability: 20.153404 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.3

Product Information

• Purity: 95+%