6-methoxy-2-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 90074
• Molecular Formular: C7H13N5O
• Molecular Mass: 183.21102
• Monoisotopic Mass: 183.11201006
• SMILES: n1c(nc(nc1NC(C)C)N)OC
• Canonical SMILES: COc1nc(NC(C)C)nc(n1)N
• InChI: InChI=1S/C7H13N5O/c1-4(2)9-6-10-5(8)11-7(12-6)13-3/h4H,1-3H3,(H3,8,9,10,11,12)
• InChIKey: YLWDRDHNCCNLDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-isopropyl-6-methoxy-1,3,5-triazine-2,4-diamine
• Synonyms: 2-Amino-4-isopropylamino-6-methoxy-1,3,5-triazine 98%

Database IDs

• CAS Number: 82020-90-4
• MDL Number: MFCD06797368
• PubChem SID: 162076929
• PubChem CID: 2735355

CALCULATED PROPERTIES

• Acid pKa: 14.542412
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9892311
• LogD (pH = 7.4): 1.1491691
• Log P: 1.151654
• Molar Refractivity: 52.8844 cm^3
• Polarizability: 18.036446 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-117°C

Safety Information

• Storage Warning: Irritant