6-chloro-2-N-methyl-2-N-(oxan-4-ylmethyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 48613
• Molecular Formular: C10H16ClN5O
• Molecular Mass: 257.71994
• Monoisotopic Mass: 257.10433784
• SMILES: c1(nc(nc(n1)Cl)N)N(CC1CCOCC1)C
• Canonical SMILES: Nc1nc(Cl)nc(n1)N(CC1CCOCC1)C
• InChI: InChI=1S/C10H16ClN5O/c1-16(6-7-2-4-17-5-3-7)10-14-8(11)13-9(12)15-10/h7H,2-6H2,1H3,(H2,12,13,14,15)
• InChIKey: GCLWJKWFESNAQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N-methyl-2-N-(oxan-4-ylmethyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-chloro-2-N-methyl-2-N-(oxan-4-ylmethyl)-1,3,5-triazine-2,4-diamine
• Synonyms: 6-Chloro-N~2~-methyl-N~2~-(tetrahydro-2H-pyran-4-ylmethyl)-1,3,5-triazine-2,4-diamine

Database IDs

• MDL Number: MFCD13561908
• PubChem SID: 162053376
• PubChem CID: 56831792

CALCULATED PROPERTIES

• Acid pKa: 15.524622
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8202941
• LogD (pH = 7.4): 1.822728
• Log P: 1.8227592
• Molar Refractivity: 70.3347 cm^3
• Polarizability: 24.877302 Å^3
• Polar Surface Area: 77.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false