4-(adamantan-1-yl)-6-amino-1,3,5-triazin-2-ol

• ChemBase ID: 84449
• Molecular Formular: C13H18N4O
• Molecular Mass: 246.30822
• Monoisotopic Mass: 246.14806122
• SMILES: n1c(nc(nc1N)O)C12CC3CC(C1)CC(C2)C3
• Canonical SMILES: Nc1nc(O)nc(n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H18N4O/c14-11-15-10(16-12(18)17-11)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9H,1-6H2,(H3,14,15,16,17,18)
• InChIKey: DUAQZQPORVSDBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(adamantan-1-yl)-6-amino-1,3,5-triazin-2-ol
• IUPAC Traditional name: 4-(adamantan-1-yl)-6-amino-1,3,5-triazin-2-ol
• Synonyms: 4-(Adamant-1-yl)-6-amino-1,3,5-trazin-2-ol; 4-(Adamant-1-yl)-6-hydroxy-1,3,5-triazin-2-amine; 4-Amino-6-(tricyclo[3.3.1.1~3,7~]dec-1-yl)-1,3,5-triazin-2-ol; 2-(Adamant-1-yl)-4-amino-6-hydroxy-1,3,5-triazine

Database IDs

• CAS Number: 151250-94-1
• PubChem SID: 162071565
• PubChem CID: 689021

CALCULATED PROPERTIES

• Acid pKa: 14.82471
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.051447
• LogD (pH = 7.4): 3.0514755
• Log P: 3.0514758
• Molar Refractivity: 69.4639 cm^3
• Polarizability: 25.577251 Å^3
• Polar Surface Area: 84.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant