6-methoxy-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 37123
• Molecular Formular: C6H11N5O
• Molecular Mass: 169.18444
• Monoisotopic Mass: 169.09636
• SMILES: c1(nc(nc(n1)N)N(C)C)OC
• Canonical SMILES: COc1nc(N)nc(n1)N(C)C
• InChI: InChI=1S/C6H11N5O/c1-11(2)5-8-4(7)9-6(10-5)12-3/h1-3H3,(H2,7,8,9,10)
• InChIKey: CWGBAMKHDKOACR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-methoxy-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
• Synonyms: 6-Methoxy-N,N-dimethyl-1,3,5-triazine-2,4-diamine

Database IDs

• MDL Number: MFCD00463469
• PubChem SID: 161000430
• PubChem CID: 793255

CALCULATED PROPERTIES

• Acid pKa: 15.480335
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8723258
• LogD (pH = 7.4): 1.0114322
• Log P: 1.0135367
• Molar Refractivity: 47.9518 cm^3
• Polarizability: 16.21234 Å^3
• Polar Surface Area: 77.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false