6-chloro-2-N,2-N-bis(prop-2-en-1-yl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 48594
• Molecular Formular: C9H12ClN5
• Molecular Mass: 225.67808
• Monoisotopic Mass: 225.07812309
• SMILES: c1(nc(nc(n1)Cl)N)N(CC=C)CC=C
• Canonical SMILES: C=CCN(c1nc(N)nc(n1)Cl)CC=C
• InChI: InChI=1S/C9H12ClN5/c1-3-5-15(6-4-2)9-13-7(10)12-8(11)14-9/h3-4H,1-2,5-6H2,(H2,11,12,13,14)
• InChIKey: OFPSEAJOTDSAMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N,2-N-bis(prop-2-en-1-yl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-chloro-2-N,2-N-bis(prop-2-en-1-yl)-1,3,5-triazine-2,4-diamine
• Synonyms: N2,N2-Diallyl-6-chloro-1,3,5-triazine-2,4-diamine

Database IDs

• MDL Number: MFCD13561890
• PubChem SID: 162053357
• PubChem CID: 56831789

CALCULATED PROPERTIES

• Acid pKa: 15.510701
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8615606
• LogD (pH = 7.4): 2.863448
• Log P: 2.863472
• Molar Refractivity: 65.3666 cm^3
• Polarizability: 22.527458 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false