2-N-cyclopentyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 60863
• Molecular Formular: C8H13N5
• Molecular Mass: 179.22232
• Monoisotopic Mass: 179.11709544
• SMILES: n1c(ncnc1N)NC1CCCC1
• Canonical SMILES: Nc1ncnc(n1)NC1CCCC1
• InChI: InChI=1S/C8H13N5/c9-7-10-5-11-8(13-7)12-6-3-1-2-4-6/h5-6H,1-4H2,(H3,9,10,11,12,13)
• InChIKey: VARWNIIOSSJLIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-cyclopentyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-cyclopentyl-1,3,5-triazine-2,4-diamine
• Synonyms: N-Cyclopentyl-1,3,5-triazine-2,4-diamine

Database IDs

• MDL Number: MFCD15203582
• PubChem SID: 162026604
• PubChem CID: 53215243

CALCULATED PROPERTIES

• Acid pKa: 14.628853
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9310154
• LogD (pH = 7.4): 1.2068666
• Log P: 1.2118582
• Molar Refractivity: 53.721 cm^3
• Polarizability: 18.428537 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false