2-amino-5-{[3-methyl-4-(propan-2-yloxy)phenyl]methyl}pyrimidine-4,6-diol

• ChemBase ID: 191906
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: n1c(c(c(nc1N)O)Cc1cc(c(OC(C)C)cc1)C)O
• Canonical SMILES: CC(Oc1ccc(cc1C)Cc1c(O)nc(nc1O)N)C
• InChI: InChI=1S/C15H19N3O3/c1-8(2)21-12-5-4-10(6-9(12)3)7-11-13(19)17-15(16)18-14(11)20/h4-6,8H,7H2,1-3H3,(H4,16,17,18,19,20)
• InChIKey: GCEZMWUSSHORLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-{[3-methyl-4-(propan-2-yloxy)phenyl]methyl}pyrimidine-4,6-diol
• IUPAC Traditional name: 2-amino-5-[(4-isopropoxy-3-methylphenyl)methyl]pyrimidine-4,6-diol

Database IDs

• PubChem SID: 164247816
• PubChem CID: 905989

CALCULATED PROPERTIES

• Acid pKa: 12.262571
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.7023044
• LogD (pH = 7.4): 3.7023013
• Log P: 3.702307
• Molar Refractivity: 82.3665 cm^3
• Polarizability: 30.233313 Å^3
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds