2-amino-5-butyl-6-(methoxymethyl)pyrimidin-4-ol

• ChemBase ID: 88134
• Molecular Formular: C10H17N3O2
• Molecular Mass: 211.26088
• Monoisotopic Mass: 211.1320768
• SMILES: n1c(nc(c(c1COC)CCCC)O)N
• Canonical SMILES: CCCCc1c(O)nc(nc1COC)N
• InChI: InChI=1S/C10H17N3O2/c1-3-4-5-7-8(6-15-2)12-10(11)13-9(7)14/h3-6H2,1-2H3,(H3,11,12,13,14)
• InChIKey: MTBAXQNZHKKRDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-butyl-6-(methoxymethyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-amino-5-butyl-6-(methoxymethyl)pyrimidin-4-ol
• Synonyms: 2-Amino-5-(but-1-yl)-6-(methoxymethyl)pyrimidin-4-ol; 2-Amino-5-(but-1-yl)-4-hydroxy-6-(methoxymethyl)pyrimidine

Database IDs

• CAS Number: 175137-37-8
• PubChem SID: 162075166
• PubChem CID: 2808350

CALCULATED PROPERTIES

• Acid pKa: 13.184294
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9948485
• LogD (pH = 7.4): 1.9948628
• Log P: 1.9948637
• Molar Refractivity: 59.5522 cm^3
• Polarizability: 21.970634 Å^3
• Polar Surface Area: 81.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant