4-N-(butan-2-yl)-6-chloropyrimidine-4,5-diamine

• ChemBase ID: 114800
• Molecular Formular: C8H13ClN4
• Molecular Mass: 200.66862
• Monoisotopic Mass: 200.08287412
• SMILES: c1(c(c(ncn1)Cl)N)NC(CC)C
• Canonical SMILES: CC(Nc1ncnc(c1N)Cl)CC
• InChI: InChI=1S/C8H13ClN4/c1-3-5(2)13-8-6(10)7(9)11-4-12-8/h4-5H,3,10H2,1-2H3,(H,11,12,13)
• InChIKey: AOIZXMOMDCRHTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N-(butan-2-yl)-6-chloropyrimidine-4,5-diamine
• IUPAC Traditional name: 6-chloro-4-N-(sec-butyl)pyrimidine-4,5-diamine
• Synonyms: N'4'-sec-Butyl-6-chloro-pyrimidine-4,5-diamine

Database IDs

• CAS Number: 195252-58-5
• MDL Number: MFCD07440142
• PubChem SID: 162101133
• PubChem CID: 10512255

CALCULATED PROPERTIES

• Acid pKa: 19.045912
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4066367
• LogD (pH = 7.4): 1.408153
• Log P: 1.4081724
• Molar Refractivity: 57.4875 cm^3
• Polarizability: 20.153343 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.32

Product Information

• Purity: 95+%