2-amino-6-methyl-5-(3-methylbutyl)pyrimidin-4-ol

• ChemBase ID: 89436
• Molecular Formular: C10H17N3O
• Molecular Mass: 195.26148
• Monoisotopic Mass: 195.13716218
• SMILES: n1c(nc(c(c1C)CCC(C)C)O)N
• Canonical SMILES: CC(CCc1c(C)nc(nc1O)N)C
• InChI: InChI=1S/C10H17N3O/c1-6(2)4-5-8-7(3)12-10(11)13-9(8)14/h6H,4-5H2,1-3H3,(H3,11,12,13,14)
• InChIKey: JYAWAWILSOXYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methyl-5-(3-methylbutyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-amino-6-methyl-5-(3-methylbutyl)pyrimidin-4-ol
• Synonyms: 2-Amino-4-hydroxy-6-methyl-5-(3-methylbutyl)pyrimidine

Database IDs

• MDL Number: MFCD00112216
• PubChem SID: 162076316
• PubChem CID: 308705

CALCULATED PROPERTIES

• Acid pKa: 13.4953985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4557095
• LogD (pH = 7.4): 2.4560003
• Log P: 2.4560044
• Molar Refractivity: 57.6474 cm^3
• Polarizability: 21.182966 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true