6-chloro-4-N-ethylpyrimidine-4,5-diamine

• ChemBase ID: 114797
• Molecular Formular: C6H9ClN4
• Molecular Mass: 172.61546
• Monoisotopic Mass: 172.05157399
• SMILES: c1(c(ncnc1Cl)NCC)N
• Canonical SMILES: CCNc1ncnc(c1N)Cl
• InChI: InChI=1S/C6H9ClN4/c1-2-9-6-4(8)5(7)10-3-11-6/h3H,2,8H2,1H3,(H,9,10,11)
• InChIKey: CSCQRGAUEMMNAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-N-ethylpyrimidine-4,5-diamine
• IUPAC Traditional name: 6-chloro-4-N-ethylpyrimidine-4,5-diamine
• Synonyms: 6-Chloro-N'4'-ethyl-pyrimidine-4,5-diamine

Database IDs

• CAS Number: 98140-03-5
• MDL Number: MFCD07440140
• PubChem SID: 162099771
• PubChem CID: 351002

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4674188
• LogD (pH = 7.4): 0.46905407
• Log P: 0.46907496
• Molar Refractivity: 48.5447 cm^3
• Polarizability: 16.496582 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.244

Product Information

• Purity: 95+%